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

C29H31FN6O3 — CID 139344914

IUPAC1-[[2-(aminomethyl)-4-fluorophenyl]methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESCC(O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3CN)c3c2CN(C(=O)c2ccc[nH]2)CC3C)c1
InChIInChI=1S/C29H31FN6O3/c1-17-14-35(29(39)25-7-4-10-32-25)16-24-26(28(38)33-23-6-3-5-19(12-23)18(2)37)34-36(27(17)24)15-20-8-9-22(30)11-21(20)13-31/h3-12,17-18,32,37H,13-16,31H2,1-2H3,(H,33,38)
InChIKeyRPCSKUOGNCRLTK-UHFFFAOYSA-N
MW530.60 g/mol
LogP3.92
Rot. Bonds7

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

1-[[2-(aminomethyl)-4-fluorophenyl]methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 139344914) has the molecular formula C29H31FN6O3 and a molecular weight of 530.60 g/mol. Its IUPAC name is 1-[[2-(aminomethyl)-4-fluorophenyl]methyl]-N-[3-(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-(aminomethyl)-4-fluorophenyl]methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
PubChem CID139344914
Molecular FormulaC29H31FN6O3
Molecular Weight530.60 g/mol
Exact Mass530.24
IUPAC Name1-[[2-(aminomethyl)-4-fluorophenyl]methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESCC(O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3CN)c3c2CN(C(=O)c2ccc[nH]2)CC3C)c1
InChIInChI=1S/C29H31FN6O3/c1-17-14-35(29(39)25-7-4-10-32-25)16-24-26(28(38)33-23-6-3-5-19(12-23)18(2)37)34-36(27(17)24)15-20-8-9-22(30)11-21(20)13-31/h3-12,17-18,32,37H,13-16,31H2,1-2H3,(H,33,38)
InChIKeyRPCSKUOGNCRLTK-UHFFFAOYSA-N
XLogP3.92
TPSA129.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(aminomethyl)-4-fluorophenyl]methyl]-N-[3-(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-(aminomethyl)-4-fluorophenyl]methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (CID 139344914) is 1-[[2-(aminomethyl)-4-fluorophenyl]methyl]-N-[3-(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-(aminomethyl)-4-fluorophenyl]methyl]-N-[3-(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-(aminomethyl)-4-fluorophenyl]methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is CC(O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3CN)c3c2CN(C(=O)c2ccc[nH]2)CC3C)c1.
What is the InChIKey of 1-[[2-(aminomethyl)-4-fluorophenyl]methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is RPCSKUOGNCRLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O3/c1-17-14-35(29(39)25-7-4-10-32-25)16-24-26(28(38)33-23-6-3-5-19(12-23)18(2)37)34-36(27(17)24)15-20-8-9-22(30)11-21(20)13-31/h3-12,17-18,32,37H,13-16,31H2,1-2H3,(H,33,38).
What are the key properties of 1-[[2-(aminomethyl)-4-fluorophenyl]methyl]-N-[3-(1-hydroxyethyl)phenyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
1-[[2-(aminomethyl)-4-fluorophenyl]methyl]-N-[3-(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 530.60 g/mol, XLogP of 3.92, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(aminomethyl)-4-fluorophenyl]methyl]-N-[3-(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 139344914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).