ethane;1-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]formamide

C44H62FN9O4S — CID 143945123

About ethane;1-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]formamide

ethane;1-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]formamide (PubChem CID 143945123) has the molecular formula C44H62FN9O4S and a molecular weight of 832.10 g/mol. Its IUPAC name is ethane;1-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]formamide.

Molecular Properties

• Compound Name: ethane;1-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]formamide
• PubChem CID: 143945123
• Molecular Formula: C44H62FN9O4S
• Molecular Weight: 832.10 g/mol
• Exact Mass: 831.46
• IUPAC Name: ethane;1-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]formamide
• SMILES: CC.CC.CC.CC(C)Oc1ccc(-c2n[nH]c3ccc(NC=O)cc23)cn1.CS[C@H]1CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(CCO)n4)c(F)c3)CC2)C1
• InChI: InChI=1S/C22H28FN5O2S.C16H16N4O2.3C2H6/c1-31-18-6-7-26(13-18)14-21(30)27-8-4-16(5-9-27)17-2-3-19(20(23)12-17)22-24-15-28(25-22)10-11-29;1-10(2)22-15-6-3-11(8-17-15)16-13-7-12(18-9-21)4-5-14(13)19-20-16;3*1-2/h2-4,12,15,18,29H,5-11,13-14H2,1H3;3-10H,1-2H3,(H,18,21)(H,19,20);3*1-2H3/t18-;;;;/m0..../s1
• InChIKey: HGEUNXZASPEGRQ-DEXDRMDJSA-N
• XLogP: 8.19
• TPSA: 154.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.10
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]formamide?

The IUPAC name of ethane;1-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]formamide (CID 143945123) is ethane;1-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]formamide.

What is the SMILES notation for ethane;1-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]formamide?

The canonical SMILES for ethane;1-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]formamide is CC.CC.CC.CC(C)Oc1ccc(-c2n[nH]c3ccc(NC=O)cc23)cn1.CS[C@H]1CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(CCO)n4)c(F)c3)CC2)C1.

What is the InChIKey of ethane;1-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]formamide?

The InChIKey is HGEUNXZASPEGRQ-DEXDRMDJSA-N. The full InChI is InChI=1S/C22H28FN5O2S.C16H16N4O2.3C2H6/c1-31-18-6-7-26(13-18)14-21(30)27-8-4-16(5-9-27)17-2-3-19(20(23)12-17)22-24-15-28(25-22)10-11-29;1-10(2)22-15-6-3-11(8-17-15)16-13-7-12(18-9-21)4-5-14(13)19-20-16;3*1-2/h2-4,12,15,18,29H,5-11,13-14H2,1H3;3-10H,1-2H3,(H,18,21)(H,19,20);3*1-2H3/t18-;;;;/m0..../s1.

What are the key properties of ethane;1-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]formamide?

ethane;1-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]formamide has a molecular weight of 832.10 g/mol, XLogP of 8.19, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]formamide is sourced from PubChem (CID 143945123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).