N-[4-[(3R)-3-aminopiperidin-1-yl]-5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide

C29H29N7O — CID 71677957

IUPACN-[4-[(3R)-3-aminopiperidin-1-yl]-5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide
SMILESN[C@@H]1CCCN(c2c(-c3ccccc3)cnc3[nH]cc(NC(=O)c4cnn(Cc5ccccc5)c4)c23)C1
InChIInChI=1S/C29H29N7O/c30-23-12-7-13-35(19-23)27-24(21-10-5-2-6-11-21)15-31-28-26(27)25(16-32-28)34-29(37)22-14-33-36(18-22)17-20-8-3-1-4-9-20/h1-6,8-11,14-16,18,23H,7,12-13,17,19,30H2,(H,31,32)(H,34,37)/t23-/m1/s1
InChIKeyPJOWZRBEUFUWFG-HSZRJFAPSA-N
MW491.60 g/mol
LogP4.65
Rot. Bonds6

About N-[4-[(3R)-3-aminopiperidin-1-yl]-5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide

N-[4-[(3R)-3-aminopiperidin-1-yl]-5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide (PubChem CID 71677957) has the molecular formula C29H29N7O and a molecular weight of 491.60 g/mol. Its IUPAC name is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide
PubChem CID71677957
Molecular FormulaC29H29N7O
Molecular Weight491.60 g/mol
Exact Mass491.24
IUPAC NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide
SMILESN[C@@H]1CCCN(c2c(-c3ccccc3)cnc3[nH]cc(NC(=O)c4cnn(Cc5ccccc5)c4)c23)C1
InChIInChI=1S/C29H29N7O/c30-23-12-7-13-35(19-23)27-24(21-10-5-2-6-11-21)15-31-28-26(27)25(16-32-28)34-29(37)22-14-33-36(18-22)17-20-8-3-1-4-9-20/h1-6,8-11,14-16,18,23H,7,12-13,17,19,30H2,(H,31,32)(H,34,37)/t23-/m1/s1
InChIKeyPJOWZRBEUFUWFG-HSZRJFAPSA-N
XLogP4.65
TPSA104.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide?
The IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide (CID 71677957) is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide is N[C@@H]1CCCN(c2c(-c3ccccc3)cnc3[nH]cc(NC(=O)c4cnn(Cc5ccccc5)c4)c23)C1.
What is the InChIKey of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide?
The InChIKey is PJOWZRBEUFUWFG-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H29N7O/c30-23-12-7-13-35(19-23)27-24(21-10-5-2-6-11-21)15-31-28-26(27)25(16-32-28)34-29(37)22-14-33-36(18-22)17-20-8-3-1-4-9-20/h1-6,8-11,14-16,18,23H,7,12-13,17,19,30H2,(H,31,32)(H,34,37)/t23-/m1/s1.
What are the key properties of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide?
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide has a molecular weight of 491.60 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide is sourced from PubChem (CID 71677957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).