1-[(3S)-3-[[7-chloro-3-[4-(2-pyridin-2-ylacetyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one

C28H24ClN5O2 — CID 157441150

IUPAC1-[(3S)-3-[[7-chloro-3-[4-(2-pyridin-2-ylacetyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CC[C@H](Cn2nc(-c3ccc(C(=O)Cc4ccccn4)cc3)c3cncc(Cl)c32)C1
InChIInChI=1S/C28H24ClN5O2/c1-2-5-26(36)33-13-11-19(17-33)18-34-28-23(15-30-16-24(28)29)27(32-34)21-9-7-20(8-10-21)25(35)14-22-6-3-4-12-31-22/h3-4,6-10,12,15-16,19H,11,13-14,17-18H2,1H3/t19-/m0/s1
InChIKeyBRRNXKUDEOVNQP-IBGZPJMESA-N
MW497.99 g/mol
LogP4.44
Rot. Bonds6

About 1-[(3S)-3-[[7-chloro-3-[4-(2-pyridin-2-ylacetyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one

1-[(3S)-3-[[7-chloro-3-[4-(2-pyridin-2-ylacetyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 157441150) has the molecular formula C28H24ClN5O2 and a molecular weight of 497.99 g/mol. Its IUPAC name is 1-[(3S)-3-[[7-chloro-3-[4-(2-pyridin-2-ylacetyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[7-chloro-3-[4-(2-pyridin-2-ylacetyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID157441150
Molecular FormulaC28H24ClN5O2
Molecular Weight497.99 g/mol
Exact Mass497.16
IUPAC Name1-[(3S)-3-[[7-chloro-3-[4-(2-pyridin-2-ylacetyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CC[C@H](Cn2nc(-c3ccc(C(=O)Cc4ccccn4)cc3)c3cncc(Cl)c32)C1
InChIInChI=1S/C28H24ClN5O2/c1-2-5-26(36)33-13-11-19(17-33)18-34-28-23(15-30-16-24(28)29)27(32-34)21-9-7-20(8-10-21)25(35)14-22-6-3-4-12-31-22/h3-4,6-10,12,15-16,19H,11,13-14,17-18H2,1H3/t19-/m0/s1
InChIKeyBRRNXKUDEOVNQP-IBGZPJMESA-N
XLogP4.44
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.99
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[7-chloro-3-[4-(2-pyridin-2-ylacetyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(3S)-3-[[7-chloro-3-[4-(2-pyridin-2-ylacetyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one (CID 157441150) is 1-[(3S)-3-[[7-chloro-3-[4-(2-pyridin-2-ylacetyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(3S)-3-[[7-chloro-3-[4-(2-pyridin-2-ylacetyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(3S)-3-[[7-chloro-3-[4-(2-pyridin-2-ylacetyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CC[C@H](Cn2nc(-c3ccc(C(=O)Cc4ccccn4)cc3)c3cncc(Cl)c32)C1.
What is the InChIKey of 1-[(3S)-3-[[7-chloro-3-[4-(2-pyridin-2-ylacetyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is BRRNXKUDEOVNQP-IBGZPJMESA-N. The full InChI is InChI=1S/C28H24ClN5O2/c1-2-5-26(36)33-13-11-19(17-33)18-34-28-23(15-30-16-24(28)29)27(32-34)21-9-7-20(8-10-21)25(35)14-22-6-3-4-12-31-22/h3-4,6-10,12,15-16,19H,11,13-14,17-18H2,1H3/t19-/m0/s1.
What are the key properties of 1-[(3S)-3-[[7-chloro-3-[4-(2-pyridin-2-ylacetyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one?
1-[(3S)-3-[[7-chloro-3-[4-(2-pyridin-2-ylacetyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 497.99 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[7-chloro-3-[4-(2-pyridin-2-ylacetyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 157441150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).