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

C27H25FN6O3S — CID 134433200

IUPAC(7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[4-(prop-2-enoylamino)thiophen-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC=CC(=O)Nc1csc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@H]3C)c1
InChIInChI=1S/C27H25FN6O3S/c1-3-22(35)30-19-11-23(38-15-19)31-26(36)24-20-14-33(27(37)21-5-4-10-29-21)12-16(2)25(20)34(32-24)13-17-6-8-18(28)9-7-17/h3-11,15-16,29H,1,12-14H2,2H3,(H,30,35)(H,31,36)/t16-/m1/s1
InChIKeyPTINLDJWIOTATH-MRXNPFEDSA-N
MW532.60 g/mol
LogP4.60
Rot. Bonds7

About (7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[4-(prop-2-enoylamino)thiophen-2-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-[4-(prop-2-enoylamino)thiophen-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 134433200) has the molecular formula C27H25FN6O3S and a molecular weight of 532.60 g/mol. Its IUPAC name is (7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[4-(prop-2-enoylamino)thiophen-2-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-[4-(prop-2-enoylamino)thiophen-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
PubChem CID134433200
Molecular FormulaC27H25FN6O3S
Molecular Weight532.60 g/mol
Exact Mass532.17
IUPAC Name(7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[4-(prop-2-enoylamino)thiophen-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC=CC(=O)Nc1csc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@H]3C)c1
InChIInChI=1S/C27H25FN6O3S/c1-3-22(35)30-19-11-23(38-15-19)31-26(36)24-20-14-33(27(37)21-5-4-10-29-21)12-16(2)25(20)34(32-24)13-17-6-8-18(28)9-7-17/h3-11,15-16,29H,1,12-14H2,2H3,(H,30,35)(H,31,36)/t16-/m1/s1
InChIKeyPTINLDJWIOTATH-MRXNPFEDSA-N
XLogP4.60
TPSA112.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-(prop-2-enoylamino)thiophen-2-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-[4-(prop-2-enoylamino)thiophen-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (CID 134433200) is (7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[4-(prop-2-enoylamino)thiophen-2-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-[4-(prop-2-enoylamino)thiophen-2-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-[4-(prop-2-enoylamino)thiophen-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is C=CC(=O)Nc1csc(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-[4-(prop-2-enoylamino)thiophen-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is PTINLDJWIOTATH-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H25FN6O3S/c1-3-22(35)30-19-11-23(38-15-19)31-26(36)24-20-14-33(27(37)21-5-4-10-29-21)12-16(2)25(20)34(32-24)13-17-6-8-18(28)9-7-17/h3-11,15-16,29H,1,12-14H2,2H3,(H,30,35)(H,31,36)/t16-/m1/s1.
What are the key properties of (7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[4-(prop-2-enoylamino)thiophen-2-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-[4-(prop-2-enoylamino)thiophen-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 532.60 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[4-(prop-2-enoylamino)thiophen-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 134433200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).