N-(3-ethylphenyl)-1-[[4-fluoro-3-(prop-2-enoylamino)phenyl]methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide

C31H31FN6O3 — CID 134433246

IUPACN-(3-ethylphenyl)-1-[[4-fluoro-3-(prop-2-enoylamino)phenyl]methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC=CC(=O)Nc1cc(Cn2nc(C(=O)Nc3cccc(CC)c3)c3c2C(C)CN(C(=O)c2ccc[nH]2)C3)ccc1F
InChIInChI=1S/C31H31FN6O3/c1-4-20-8-6-9-22(14-20)34-30(40)28-23-18-37(31(41)25-10-7-13-33-25)16-19(3)29(23)38(36-28)17-21-11-12-24(32)26(15-21)35-27(39)5-2/h5-15,19,33H,2,4,16-18H2,1,3H3,(H,34,40)(H,35,39)
InChIKeyMCXKMQQDHXEPNB-UHFFFAOYSA-N
MW554.63 g/mol
LogP5.10
Rot. Bonds8

About N-(3-ethylphenyl)-1-[[4-fluoro-3-(prop-2-enoylamino)phenyl]methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide

N-(3-ethylphenyl)-1-[[4-fluoro-3-(prop-2-enoylamino)phenyl]methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 134433246) has the molecular formula C31H31FN6O3 and a molecular weight of 554.63 g/mol. Its IUPAC name is N-(3-ethylphenyl)-1-[[4-fluoro-3-(prop-2-enoylamino)phenyl]methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-1-[[4-fluoro-3-(prop-2-enoylamino)phenyl]methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
PubChem CID134433246
Molecular FormulaC31H31FN6O3
Molecular Weight554.63 g/mol
Exact Mass554.24
IUPAC NameN-(3-ethylphenyl)-1-[[4-fluoro-3-(prop-2-enoylamino)phenyl]methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC=CC(=O)Nc1cc(Cn2nc(C(=O)Nc3cccc(CC)c3)c3c2C(C)CN(C(=O)c2ccc[nH]2)C3)ccc1F
InChIInChI=1S/C31H31FN6O3/c1-4-20-8-6-9-22(14-20)34-30(40)28-23-18-37(31(41)25-10-7-13-33-25)16-19(3)29(23)38(36-28)17-21-11-12-24(32)26(15-21)35-27(39)5-2/h5-15,19,33H,2,4,16-18H2,1,3H3,(H,34,40)(H,35,39)
InChIKeyMCXKMQQDHXEPNB-UHFFFAOYSA-N
XLogP5.10
TPSA112.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-1-[[4-fluoro-3-(prop-2-enoylamino)phenyl]methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The IUPAC name of N-(3-ethylphenyl)-1-[[4-fluoro-3-(prop-2-enoylamino)phenyl]methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (CID 134433246) is N-(3-ethylphenyl)-1-[[4-fluoro-3-(prop-2-enoylamino)phenyl]methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide.
What is the SMILES notation for N-(3-ethylphenyl)-1-[[4-fluoro-3-(prop-2-enoylamino)phenyl]methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The canonical SMILES for N-(3-ethylphenyl)-1-[[4-fluoro-3-(prop-2-enoylamino)phenyl]methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is C=CC(=O)Nc1cc(Cn2nc(C(=O)Nc3cccc(CC)c3)c3c2C(C)CN(C(=O)c2ccc[nH]2)C3)ccc1F.
What is the InChIKey of N-(3-ethylphenyl)-1-[[4-fluoro-3-(prop-2-enoylamino)phenyl]methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is MCXKMQQDHXEPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O3/c1-4-20-8-6-9-22(14-20)34-30(40)28-23-18-37(31(41)25-10-7-13-33-25)16-19(3)29(23)38(36-28)17-21-11-12-24(32)26(15-21)35-27(39)5-2/h5-15,19,33H,2,4,16-18H2,1,3H3,(H,34,40)(H,35,39).
What are the key properties of N-(3-ethylphenyl)-1-[[4-fluoro-3-(prop-2-enoylamino)phenyl]methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
N-(3-ethylphenyl)-1-[[4-fluoro-3-(prop-2-enoylamino)phenyl]methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 554.63 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-1-[[4-fluoro-3-(prop-2-enoylamino)phenyl]methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 134433246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).