tert-butyl (3S)-3-[[1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-yl]carbamoyl]-3-methylsulfanylpyrrolidine-1-carboxylate;1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-amine;(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetaldehyde

C105H122F3N21O11S3 — CID 161114800

About tert-butyl (3S)-3-[[1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-yl]carbamoyl]-3-methylsulfanylpyrrolidine-1-carboxylate;1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-amine;(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetaldehyde

tert-butyl (3S)-3-[[1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-yl]carbamoyl]-3-methylsulfanylpyrrolidine-1-carboxylate;1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-amine;(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 161114800) has the molecular formula C105H122F3N21O11S3 and a molecular weight of 2007.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-yl]carbamoyl]-3-methylsulfanylpyrrolidine-1-carboxylate;1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-amine;(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-yl]carbamoyl]-3-methylsulfanylpyrrolidine-1-carboxylate;1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-amine;(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetaldehyde
• PubChem CID: 161114800
• Molecular Formula: C105H122F3N21O11S3
• Molecular Weight: 2007.46 g/mol
• Exact Mass: 2005.87
• IUPAC Name: tert-butyl (3S)-3-[[1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-yl]carbamoyl]-3-methylsulfanylpyrrolidine-1-carboxylate;1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-amine;(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)Oc1ccc(-c2nn(C)c3ccc(N)cc23)cn1.CS[C@@]1(C(=O)Nc2ccc3c(c2)C(c2ccc(OC(C)C)nc2)=NC3)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1.CS[C@@]1(C(=O)Nc2ccc3c(c2)C(c2ccc(OC(C)C)nc2)=NC3)CCNC1.CS[C@@]1(C(=O)Nc2ccc3c(c2)c(-c2ccc(OC(C)C)nc2)nn3C)CCN(C(=O)OC(C)(C)C)C1.O=CC(F)(F)F
• InChI: InChI=1S/C38H42N8O3S.C27H35N5O4S.C22H26N4O2S.C16H18N4O.C2HF3O/c1-25(2)49-33-12-10-30(21-39-33)35-32-19-31(11-9-29(32)20-40-35)42-37(48)38(50-4)15-18-45(23-38)22-34(47)46-16-13-27(14-17-46)26-5-7-28(8-6-26)36-41-24-44(3)43-36;1-17(2)35-22-11-8-18(15-28-22)23-20-14-19(9-10-21(20)31(6)30-23)29-24(33)27(37-7)12-13-32(16-27)25(34)36-26(3,4)5;1-14(2)28-19-7-5-16(12-24-19)20-18-10-17(6-4-15(18)11-25-20)26-21(27)22(29-3)8-9-23-13-22;1-10(2)21-15-7-4-11(9-18-15)16-13-8-12(17)5-6-14(13)20(3)19-16;3-2(4,5)1-6/h5-13,19,21,24-25H,14-18,20,22-23H2,1-4H3,(H,42,48);8-11,14-15,17H,12-13,16H2,1-7H3,(H,29,33);4-7,10,12,14,23H,8-9,11,13H2,1-3H3,(H,26,27);4-10H,17H2,1-3H3;1H/t38-;27-;22-;;/m000../s1
• InChIKey: UKEBCDGROVINBT-NFOBDGTDSA-N
• XLogP: 17.19
• TPSA: 375.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2007.46
LogP ≤ 5	17.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-yl]carbamoyl]-3-methylsulfanylpyrrolidine-1-carboxylate;1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-amine;(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl (3S)-3-[[1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-yl]carbamoyl]-3-methylsulfanylpyrrolidine-1-carboxylate;1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-amine;(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetaldehyde (CID 161114800) is tert-butyl (3S)-3-[[1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-yl]carbamoyl]-3-methylsulfanylpyrrolidine-1-carboxylate;1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-amine;(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl (3S)-3-[[1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-yl]carbamoyl]-3-methylsulfanylpyrrolidine-1-carboxylate;1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-amine;(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl (3S)-3-[[1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-yl]carbamoyl]-3-methylsulfanylpyrrolidine-1-carboxylate;1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-amine;(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetaldehyde is CC(C)Oc1ccc(-c2nn(C)c3ccc(N)cc23)cn1.CS[C@@]1(C(=O)Nc2ccc3c(c2)C(c2ccc(OC(C)C)nc2)=NC3)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1.CS[C@@]1(C(=O)Nc2ccc3c(c2)C(c2ccc(OC(C)C)nc2)=NC3)CCNC1.CS[C@@]1(C(=O)Nc2ccc3c(c2)c(-c2ccc(OC(C)C)nc2)nn3C)CCN(C(=O)OC(C)(C)C)C1.O=CC(F)(F)F.

What is the InChIKey of tert-butyl (3S)-3-[[1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-yl]carbamoyl]-3-methylsulfanylpyrrolidine-1-carboxylate;1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-amine;(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetaldehyde?

The InChIKey is UKEBCDGROVINBT-NFOBDGTDSA-N. The full InChI is InChI=1S/C38H42N8O3S.C27H35N5O4S.C22H26N4O2S.C16H18N4O.C2HF3O/c1-25(2)49-33-12-10-30(21-39-33)35-32-19-31(11-9-29(32)20-40-35)42-37(48)38(50-4)15-18-45(23-38)22-34(47)46-16-13-27(14-17-46)26-5-7-28(8-6-26)36-41-24-44(3)43-36;1-17(2)35-22-11-8-18(15-28-22)23-20-14-19(9-10-21(20)31(6)30-23)29-24(33)27(37-7)12-13-32(16-27)25(34)36-26(3,4)5;1-14(2)28-19-7-5-16(12-24-19)20-18-10-17(6-4-15(18)11-25-20)26-21(27)22(29-3)8-9-23-13-22;1-10(2)21-15-7-4-11(9-18-15)16-13-8-12(17)5-6-14(13)20(3)19-16;3-2(4,5)1-6/h5-13,19,21,24-25H,14-18,20,22-23H2,1-4H3,(H,42,48);8-11,14-15,17H,12-13,16H2,1-7H3,(H,29,33);4-7,10,12,14,23H,8-9,11,13H2,1-3H3,(H,26,27);4-10H,17H2,1-3H3;1H/t38-;27-;22-;;/m000../s1.

What are the key properties of tert-butyl (3S)-3-[[1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-yl]carbamoyl]-3-methylsulfanylpyrrolidine-1-carboxylate;1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-amine;(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetaldehyde?

tert-butyl (3S)-3-[[1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-yl]carbamoyl]-3-methylsulfanylpyrrolidine-1-carboxylate;1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-amine;(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 2007.46 g/mol, XLogP of 17.19, 25 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-yl]carbamoyl]-3-methylsulfanylpyrrolidine-1-carboxylate;1-methyl-3-(6-propan-2-yloxy-3-pyridinyl)indazol-5-amine;(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161114800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).