1-[1-[2-[(8S)-12-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,6,14,15-tetrazatetracyclo[8.7.0.03,7.013,17]heptadeca-1(10),4,6,11,13(17),15-hexaen-8-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one

C31H33F3N8O2 — CID 70986312

IUPAC1-[1-[2-[(8S)-12-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,6,14,15-tetrazatetracyclo[8.7.0.03,7.013,17]heptadeca-1(10),4,6,11,13(17),15-hexaen-8-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
SMILESCc1cc2c(c3cn[nH]c13)Cn1c(C(C)(C)C(F)(F)F)cnc1[C@H](CC(=O)N1CCC(n3c(=O)[nH]c4ncccc43)CC1)C2
InChIInChI=1S/C31H33F3N8O2/c1-17-11-18-12-19(13-25(43)40-9-6-20(7-10-40)42-23-5-4-8-35-27(23)38-29(42)44)28-36-15-24(30(2,3)31(32,33)34)41(28)16-22(18)21-14-37-39-26(17)21/h4-5,8,11,14-15,19-20H,6-7,9-10,12-13,16H2,1-3H3,(H,37,39)(H,35,38,44)/t19-/m0/s1
InChIKeyNFUIVMADKWGFJI-IBGZPJMESA-N
MW606.65 g/mol
LogP4.89
Rot. Bonds4

About 1-[1-[2-[(8S)-12-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,6,14,15-tetrazatetracyclo[8.7.0.03,7.013,17]heptadeca-1(10),4,6,11,13(17),15-hexaen-8-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one

1-[1-[2-[(8S)-12-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,6,14,15-tetrazatetracyclo[8.7.0.03,7.013,17]heptadeca-1(10),4,6,11,13(17),15-hexaen-8-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one (PubChem CID 70986312) has the molecular formula C31H33F3N8O2 and a molecular weight of 606.65 g/mol. Its IUPAC name is 1-[1-[2-[(8S)-12-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,6,14,15-tetrazatetracyclo[8.7.0.03,7.013,17]heptadeca-1(10),4,6,11,13(17),15-hexaen-8-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-[1-[2-[(8S)-12-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,6,14,15-tetrazatetracyclo[8.7.0.03,7.013,17]heptadeca-1(10),4,6,11,13(17),15-hexaen-8-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
PubChem CID70986312
Molecular FormulaC31H33F3N8O2
Molecular Weight606.65 g/mol
Exact Mass606.27
IUPAC Name1-[1-[2-[(8S)-12-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,6,14,15-tetrazatetracyclo[8.7.0.03,7.013,17]heptadeca-1(10),4,6,11,13(17),15-hexaen-8-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
SMILESCc1cc2c(c3cn[nH]c13)Cn1c(C(C)(C)C(F)(F)F)cnc1[C@H](CC(=O)N1CCC(n3c(=O)[nH]c4ncccc43)CC1)C2
InChIInChI=1S/C31H33F3N8O2/c1-17-11-18-12-19(13-25(43)40-9-6-20(7-10-40)42-23-5-4-8-35-27(23)38-29(42)44)28-36-15-24(30(2,3)31(32,33)34)41(28)16-22(18)21-14-37-39-26(17)21/h4-5,8,11,14-15,19-20H,6-7,9-10,12-13,16H2,1-3H3,(H,37,39)(H,35,38,44)/t19-/m0/s1
InChIKeyNFUIVMADKWGFJI-IBGZPJMESA-N
XLogP4.89
TPSA117.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.65
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[1-[2-[(8S)-12-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,6,14,15-tetrazatetracyclo[8.7.0.03,7.013,17]heptadeca-1(10),4,6,11,13(17),15-hexaen-8-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[(8S)-12-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,6,14,15-tetrazatetracyclo[8.7.0.03,7.013,17]heptadeca-1(10),4,6,11,13(17),15-hexaen-8-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-[1-[2-[(8S)-12-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,6,14,15-tetrazatetracyclo[8.7.0.03,7.013,17]heptadeca-1(10),4,6,11,13(17),15-hexaen-8-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one (CID 70986312) is 1-[1-[2-[(8S)-12-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,6,14,15-tetrazatetracyclo[8.7.0.03,7.013,17]heptadeca-1(10),4,6,11,13(17),15-hexaen-8-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-[1-[2-[(8S)-12-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,6,14,15-tetrazatetracyclo[8.7.0.03,7.013,17]heptadeca-1(10),4,6,11,13(17),15-hexaen-8-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-[1-[2-[(8S)-12-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,6,14,15-tetrazatetracyclo[8.7.0.03,7.013,17]heptadeca-1(10),4,6,11,13(17),15-hexaen-8-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one is Cc1cc2c(c3cn[nH]c13)Cn1c(C(C)(C)C(F)(F)F)cnc1[C@H](CC(=O)N1CCC(n3c(=O)[nH]c4ncccc43)CC1)C2.
What is the InChIKey of 1-[1-[2-[(8S)-12-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,6,14,15-tetrazatetracyclo[8.7.0.03,7.013,17]heptadeca-1(10),4,6,11,13(17),15-hexaen-8-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?
The InChIKey is NFUIVMADKWGFJI-IBGZPJMESA-N. The full InChI is InChI=1S/C31H33F3N8O2/c1-17-11-18-12-19(13-25(43)40-9-6-20(7-10-40)42-23-5-4-8-35-27(23)38-29(42)44)28-36-15-24(30(2,3)31(32,33)34)41(28)16-22(18)21-14-37-39-26(17)21/h4-5,8,11,14-15,19-20H,6-7,9-10,12-13,16H2,1-3H3,(H,37,39)(H,35,38,44)/t19-/m0/s1.
What are the key properties of 1-[1-[2-[(8S)-12-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,6,14,15-tetrazatetracyclo[8.7.0.03,7.013,17]heptadeca-1(10),4,6,11,13(17),15-hexaen-8-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?
1-[1-[2-[(8S)-12-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,6,14,15-tetrazatetracyclo[8.7.0.03,7.013,17]heptadeca-1(10),4,6,11,13(17),15-hexaen-8-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 606.65 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[(8S)-12-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,6,14,15-tetrazatetracyclo[8.7.0.03,7.013,17]heptadeca-1(10),4,6,11,13(17),15-hexaen-8-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 70986312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).