4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-6-(4-phenoxyphenyl)-1H-pyrrolo[3,2-c]pyridine-7-carboxamide

C29H27N5O3 — CID 171718787

IUPAC4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-6-(4-phenoxyphenyl)-1H-pyrrolo[3,2-c]pyridine-7-carboxamide
SMILESCC#CC(=O)N[C@H]1CCCN(c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c3[nH]ccc23)C1
InChIInChI=1S/C29H27N5O3/c1-2-7-24(35)32-20-8-6-17-34(18-20)29-23-15-16-31-27(23)25(28(30)36)26(33-29)19-11-13-22(14-12-19)37-21-9-4-3-5-10-21/h3-5,9-16,20,31H,6,8,17-18H2,1H3,(H2,30,36)(H,32,35)/t20-/m0/s1
InChIKeyBSPKVRJMERPXSW-FQEVSTJZSA-N
MW493.57 g/mol
LogP4.23
Rot. Bonds6

About 4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-6-(4-phenoxyphenyl)-1H-pyrrolo[3,2-c]pyridine-7-carboxamide

4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-6-(4-phenoxyphenyl)-1H-pyrrolo[3,2-c]pyridine-7-carboxamide (PubChem CID 171718787) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-6-(4-phenoxyphenyl)-1H-pyrrolo[3,2-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-6-(4-phenoxyphenyl)-1H-pyrrolo[3,2-c]pyridine-7-carboxamide
PubChem CID171718787
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-6-(4-phenoxyphenyl)-1H-pyrrolo[3,2-c]pyridine-7-carboxamide
SMILESCC#CC(=O)N[C@H]1CCCN(c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c3[nH]ccc23)C1
InChIInChI=1S/C29H27N5O3/c1-2-7-24(35)32-20-8-6-17-34(18-20)29-23-15-16-31-27(23)25(28(30)36)26(33-29)19-11-13-22(14-12-19)37-21-9-4-3-5-10-21/h3-5,9-16,20,31H,6,8,17-18H2,1H3,(H2,30,36)(H,32,35)/t20-/m0/s1
InChIKeyBSPKVRJMERPXSW-FQEVSTJZSA-N
XLogP4.23
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-6-(4-phenoxyphenyl)-1H-pyrrolo[3,2-c]pyridine-7-carboxamide?
The IUPAC name of 4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-6-(4-phenoxyphenyl)-1H-pyrrolo[3,2-c]pyridine-7-carboxamide (CID 171718787) is 4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-6-(4-phenoxyphenyl)-1H-pyrrolo[3,2-c]pyridine-7-carboxamide.
What is the SMILES notation for 4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-6-(4-phenoxyphenyl)-1H-pyrrolo[3,2-c]pyridine-7-carboxamide?
The canonical SMILES for 4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-6-(4-phenoxyphenyl)-1H-pyrrolo[3,2-c]pyridine-7-carboxamide is CC#CC(=O)N[C@H]1CCCN(c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c3[nH]ccc23)C1.
What is the InChIKey of 4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-6-(4-phenoxyphenyl)-1H-pyrrolo[3,2-c]pyridine-7-carboxamide?
The InChIKey is BSPKVRJMERPXSW-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-2-7-24(35)32-20-8-6-17-34(18-20)29-23-15-16-31-27(23)25(28(30)36)26(33-29)19-11-13-22(14-12-19)37-21-9-4-3-5-10-21/h3-5,9-16,20,31H,6,8,17-18H2,1H3,(H2,30,36)(H,32,35)/t20-/m0/s1.
What are the key properties of 4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-6-(4-phenoxyphenyl)-1H-pyrrolo[3,2-c]pyridine-7-carboxamide?
4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-6-(4-phenoxyphenyl)-1H-pyrrolo[3,2-c]pyridine-7-carboxamide has a molecular weight of 493.57 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-6-(4-phenoxyphenyl)-1H-pyrrolo[3,2-c]pyridine-7-carboxamide is sourced from PubChem (CID 171718787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).