3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]pyridine-2-carboxamide;sulfane

C34H42ClN9O2S — CID 167651764

IUPAC3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]pyridine-2-carboxamide;sulfane
SMILESCCOc1cc(-c2ccc(N3CCC(CN4CC[C@H](C)N(C)CC4)(NC(=O)c4ncccc4Cl)CC3)nc2)c2c(C#N)cnn2c1.S
InChIInChI=1S/C34H40ClN9O2.H2S/c1-4-46-27-18-28(32-26(19-36)21-39-44(32)22-27)25-7-8-30(38-20-25)43-14-10-34(11-15-43,23-42-13-9-24(2)41(3)16-17-42)40-33(45)31-29(35)6-5-12-37-31;/h5-8,12,18,20-22,24H,4,9-11,13-17,23H2,1-3H3,(H,40,45);1H2/t24-;/m0./s1
InChIKeyQREHDJKKMIPZDO-JIDHJSLPSA-N
MW676.29 g/mol
LogP4.62
Rot. Bonds8

About 3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]pyridine-2-carboxamide;sulfane

3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]pyridine-2-carboxamide;sulfane (PubChem CID 167651764) has the molecular formula C34H42ClN9O2S and a molecular weight of 676.29 g/mol. Its IUPAC name is 3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]pyridine-2-carboxamide;sulfane.

Molecular Properties

Compound Name3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]pyridine-2-carboxamide;sulfane
PubChem CID167651764
Molecular FormulaC34H42ClN9O2S
Molecular Weight676.29 g/mol
Exact Mass675.29
IUPAC Name3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]pyridine-2-carboxamide;sulfane
SMILESCCOc1cc(-c2ccc(N3CCC(CN4CC[C@H](C)N(C)CC4)(NC(=O)c4ncccc4Cl)CC3)nc2)c2c(C#N)cnn2c1.S
InChIInChI=1S/C34H40ClN9O2.H2S/c1-4-46-27-18-28(32-26(19-36)21-39-44(32)22-27)25-7-8-30(38-20-25)43-14-10-34(11-15-43,23-42-13-9-24(2)41(3)16-17-42)40-33(45)31-29(35)6-5-12-37-31;/h5-8,12,18,20-22,24H,4,9-11,13-17,23H2,1-3H3,(H,40,45);1H2/t24-;/m0./s1
InChIKeyQREHDJKKMIPZDO-JIDHJSLPSA-N
XLogP4.62
TPSA114.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.29
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]pyridine-2-carboxamide;sulfane with MolForge

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Related Compounds

propan-2-yl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]carbamate
CID 165374216
tert-butyl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate
CID 134506108
3-chloro-N-[[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]pyrrolidin-3-yl]methyl]pyridine-2-carboxamide
CID 134497168
3-chloro-N-[2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]pyridine-2-carboxamide
CID 146322566
N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-yl]-3-fluoropyridine-2-carboxamide
CID 134436419
N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(piperazin-1-ylmethyl)piperidin-4-yl]cyclopropanecarboxamide
CID 170771140
N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]-2,5-difluorobenzamide
CID 134435339
3-chloro-N-[1-[5-[3-cyano-6-[2-(dimethylamino)ethoxy]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]pyridine-2-carboxamide
CID 134435978
N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]-2-(trifluoromethyl)benzamide
CID 134435510
tert-butyl N-[1-[[4-[6-[4-[(3-chloropyridine-2-carbonyl)amino]-4-methylpiperidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]oxymethyl]cyclopropyl]carbamate
CID 155301261
4-[6-[4-[2-(3-cyano-2-pyridinyl)-2-oxoethyl]-4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile
CID 147012489
propan-2-yl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(morpholin-4-ylmethyl)piperidin-4-yl]carbamate
CID 134435438

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]pyridine-2-carboxamide;sulfane?
The IUPAC name of 3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]pyridine-2-carboxamide;sulfane (CID 167651764) is 3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]pyridine-2-carboxamide;sulfane.
What is the SMILES notation for 3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]pyridine-2-carboxamide;sulfane?
The canonical SMILES for 3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]pyridine-2-carboxamide;sulfane is CCOc1cc(-c2ccc(N3CCC(CN4CC[C@H](C)N(C)CC4)(NC(=O)c4ncccc4Cl)CC3)nc2)c2c(C#N)cnn2c1.S.
What is the InChIKey of 3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]pyridine-2-carboxamide;sulfane?
The InChIKey is QREHDJKKMIPZDO-JIDHJSLPSA-N. The full InChI is InChI=1S/C34H40ClN9O2.H2S/c1-4-46-27-18-28(32-26(19-36)21-39-44(32)22-27)25-7-8-30(38-20-25)43-14-10-34(11-15-43,23-42-13-9-24(2)41(3)16-17-42)40-33(45)31-29(35)6-5-12-37-31;/h5-8,12,18,20-22,24H,4,9-11,13-17,23H2,1-3H3,(H,40,45);1H2/t24-;/m0./s1.
What are the key properties of 3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]pyridine-2-carboxamide;sulfane?
3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]pyridine-2-carboxamide;sulfane has a molecular weight of 676.29 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]pyridine-2-carboxamide;sulfane is sourced from PubChem (CID 167651764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).