(3S)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C32H37ClN6O4S — CID 59780594

IUPAC(3S)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc5c(c4)CN[C@H](C(N)=O)C5)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C32H37ClN6O4S/c1-44(41,42)38-12-9-30-27(21-38)31(36-39(30)11-2-10-37-13-15-43-16-14-37)25-7-8-28(33)24(18-25)6-4-22-3-5-23-19-29(32(34)40)35-20-26(23)17-22/h3,5,7-8,17-18,29,35H,2,9-16,19-21H2,1H3,(H2,34,40)/t29-/m0/s1
InChIKeyQANDVJCGMMKVDS-LJAQVGFWSA-N
MW637.21 g/mol
LogP2.14
Rot. Bonds7

About (3S)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 59780594) has the molecular formula C32H37ClN6O4S and a molecular weight of 637.21 g/mol. Its IUPAC name is (3S)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID59780594
Molecular FormulaC32H37ClN6O4S
Molecular Weight637.21 g/mol
Exact Mass636.23
IUPAC Name(3S)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc5c(c4)CN[C@H](C(N)=O)C5)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C32H37ClN6O4S/c1-44(41,42)38-12-9-30-27(21-38)31(36-39(30)11-2-10-37-13-15-43-16-14-37)25-7-8-28(33)24(18-25)6-4-22-3-5-23-19-29(32(34)40)35-20-26(23)17-22/h3,5,7-8,17-18,29,35H,2,9-16,19-21H2,1H3,(H2,34,40)/t29-/m0/s1
InChIKeyQANDVJCGMMKVDS-LJAQVGFWSA-N
XLogP2.14
TPSA122.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.21
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 59780594) is (3S)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc5c(c4)CN[C@H](C(N)=O)C5)c3)nn2CCCN2CCOCC2)C1.
What is the InChIKey of (3S)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is QANDVJCGMMKVDS-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H37ClN6O4S/c1-44(41,42)38-12-9-30-27(21-38)31(36-39(30)11-2-10-37-13-15-43-16-14-37)25-7-8-28(33)24(18-25)6-4-22-3-5-23-19-29(32(34)40)35-20-26(23)17-22/h3,5,7-8,17-18,29,35H,2,9-16,19-21H2,1H3,(H2,34,40)/t29-/m0/s1.
What are the key properties of (3S)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 637.21 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 59780594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).