1-[(2-amino-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide

C28H29FN6O3 — CID 139344954

IUPAC1-[(2-amino-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESCC1CN(C(=O)c2ccc[nH]2)Cc2c(C(=O)Nc3cccc([C@H](C)O)c3)nn(Cc3ccc(F)cc3N)c21
InChIInChI=1S/C28H29FN6O3/c1-16-13-34(28(38)24-7-4-10-31-24)15-22-25(27(37)32-21-6-3-5-18(11-21)17(2)36)33-35(26(16)22)14-19-8-9-20(29)12-23(19)30/h3-12,16-17,31,36H,13-15,30H2,1-2H3,(H,32,37)/t16?,17-/m0/s1
InChIKeySTWYWZWVVDYMNI-DJNXLDHESA-N
MW516.58 g/mol
LogP4.05
Rot. Bonds6

About 1-[(2-amino-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide

1-[(2-amino-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 139344954) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is 1-[(2-amino-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(2-amino-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
PubChem CID139344954
Molecular FormulaC28H29FN6O3
Molecular Weight516.58 g/mol
Exact Mass516.23
IUPAC Name1-[(2-amino-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESCC1CN(C(=O)c2ccc[nH]2)Cc2c(C(=O)Nc3cccc([C@H](C)O)c3)nn(Cc3ccc(F)cc3N)c21
InChIInChI=1S/C28H29FN6O3/c1-16-13-34(28(38)24-7-4-10-31-24)15-22-25(27(37)32-21-6-3-5-18(11-21)17(2)36)33-35(26(16)22)14-19-8-9-20(29)12-23(19)30/h3-12,16-17,31,36H,13-15,30H2,1-2H3,(H,32,37)/t16?,17-/m0/s1
InChIKeySTWYWZWVVDYMNI-DJNXLDHESA-N
XLogP4.05
TPSA129.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The IUPAC name of 1-[(2-amino-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (CID 139344954) is 1-[(2-amino-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(2-amino-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The canonical SMILES for 1-[(2-amino-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is CC1CN(C(=O)c2ccc[nH]2)Cc2c(C(=O)Nc3cccc([C@H](C)O)c3)nn(Cc3ccc(F)cc3N)c21.
What is the InChIKey of 1-[(2-amino-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is STWYWZWVVDYMNI-DJNXLDHESA-N. The full InChI is InChI=1S/C28H29FN6O3/c1-16-13-34(28(38)24-7-4-10-31-24)15-22-25(27(37)32-21-6-3-5-18(11-21)17(2)36)33-35(26(16)22)14-19-8-9-20(29)12-23(19)30/h3-12,16-17,31,36H,13-15,30H2,1-2H3,(H,32,37)/t16?,17-/m0/s1.
What are the key properties of 1-[(2-amino-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
1-[(2-amino-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 516.58 g/mol, XLogP of 4.05, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-fluorophenyl)methyl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 139344954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).