(7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide

C27H29FN6O3 — CID 134433199

IUPAC(7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC=CC(=O)N1CC[C@@H](NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@H]3C)C1
InChIInChI=1S/C27H29FN6O3/c1-3-23(35)32-12-10-20(15-32)30-26(36)24-21-16-33(27(37)22-5-4-11-29-22)13-17(2)25(21)34(31-24)14-18-6-8-19(28)9-7-18/h3-9,11,17,20,29H,1,10,12-16H2,2H3,(H,30,36)/t17-,20-/m1/s1
InChIKeyIIGNZWFBMDNVSW-YLJYHZDGSA-N
MW504.57 g/mol
LogP2.67
Rot. Bonds6

About (7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide

(7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 134433199) has the molecular formula C27H29FN6O3 and a molecular weight of 504.57 g/mol. Its IUPAC name is (7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
PubChem CID134433199
Molecular FormulaC27H29FN6O3
Molecular Weight504.57 g/mol
Exact Mass504.23
IUPAC Name(7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC=CC(=O)N1CC[C@@H](NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@H]3C)C1
InChIInChI=1S/C27H29FN6O3/c1-3-23(35)32-12-10-20(15-32)30-26(36)24-21-16-33(27(37)22-5-4-11-29-22)13-17(2)25(21)34(31-24)14-18-6-8-19(28)9-7-18/h3-9,11,17,20,29H,1,10,12-16H2,2H3,(H,30,36)/t17-,20-/m1/s1
InChIKeyIIGNZWFBMDNVSW-YLJYHZDGSA-N
XLogP2.67
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 52.67
H-Bond Donors ≤ 52
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 (7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The IUPAC name of (7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (CID 134433199) is (7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide.
What is the SMILES notation for (7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The canonical SMILES for (7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is C=CC(=O)N1CC[C@@H](NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@H]3C)C1.
What is the InChIKey of (7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is IIGNZWFBMDNVSW-YLJYHZDGSA-N. The full InChI is InChI=1S/C27H29FN6O3/c1-3-23(35)32-12-10-20(15-32)30-26(36)24-21-16-33(27(37)22-5-4-11-29-22)13-17(2)25(21)34(31-24)14-18-6-8-19(28)9-7-18/h3-9,11,17,20,29H,1,10,12-16H2,2H3,(H,30,36)/t17-,20-/m1/s1.
What are the key properties of (7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
(7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 504.57 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 134433199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).