3-[4-chloro-3-[2-[4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C34H39Cl2N7O2S — CID 69320228

IUPAC3-[4-chloro-3-[2-[4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESNC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(C(=O)NC[C@@H]5CCCN5)c4)c3)nn2CCCN2CCSCC2)C1
InChIInChI=1S/C34H39Cl2N7O2S/c35-29-9-7-25(20-24(29)6-4-23-5-8-30(36)27(19-23)33(44)39-21-26-3-1-11-38-26)32-28-22-42(34(37)45)14-10-31(28)43(40-32)13-2-12-41-15-17-46-18-16-41/h5,7-9,19-20,26,38H,1-3,10-18,21-22H2,(H2,37,45)(H,39,44)/t26-/m0/s1
InChIKeySFODVCALLDJFNP-SANMLTNESA-N
MW680.71 g/mol
LogP4.61
Rot. Bonds8

About 3-[4-chloro-3-[2-[4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

3-[4-chloro-3-[2-[4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 69320228) has the molecular formula C34H39Cl2N7O2S and a molecular weight of 680.71 g/mol. Its IUPAC name is 3-[4-chloro-3-[2-[4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[4-chloro-3-[2-[4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID69320228
Molecular FormulaC34H39Cl2N7O2S
Molecular Weight680.71 g/mol
Exact Mass679.23
IUPAC Name3-[4-chloro-3-[2-[4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESNC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(C(=O)NC[C@@H]5CCCN5)c4)c3)nn2CCCN2CCSCC2)C1
InChIInChI=1S/C34H39Cl2N7O2S/c35-29-9-7-25(20-24(29)6-4-23-5-8-30(36)27(19-23)33(44)39-21-26-3-1-11-38-26)32-28-22-42(34(37)45)14-10-31(28)43(40-32)13-2-12-41-15-17-46-18-16-41/h5,7-9,19-20,26,38H,1-3,10-18,21-22H2,(H2,37,45)(H,39,44)/t26-/m0/s1
InChIKeySFODVCALLDJFNP-SANMLTNESA-N
XLogP4.61
TPSA108.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.71
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-chloro-3-[2-[4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[2-[4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of 3-[4-chloro-3-[2-[4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 69320228) is 3-[4-chloro-3-[2-[4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 3-[4-chloro-3-[2-[4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for 3-[4-chloro-3-[2-[4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(C(=O)NC[C@@H]5CCCN5)c4)c3)nn2CCCN2CCSCC2)C1.
What is the InChIKey of 3-[4-chloro-3-[2-[4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is SFODVCALLDJFNP-SANMLTNESA-N. The full InChI is InChI=1S/C34H39Cl2N7O2S/c35-29-9-7-25(20-24(29)6-4-23-5-8-30(36)27(19-23)33(44)39-21-26-3-1-11-38-26)32-28-22-42(34(37)45)14-10-31(28)43(40-32)13-2-12-41-15-17-46-18-16-41/h5,7-9,19-20,26,38H,1-3,10-18,21-22H2,(H2,37,45)(H,39,44)/t26-/m0/s1.
What are the key properties of 3-[4-chloro-3-[2-[4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
3-[4-chloro-3-[2-[4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 680.71 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[2-[4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 69320228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).