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

C26H24FN7O3S — CID 134433198

IUPAC(7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[5-(prop-2-enoylamino)-1,3-thiazol-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC=CC(=O)Nc1cnc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@H]3C)s1
InChIInChI=1S/C26H24FN7O3S/c1-3-20(35)30-21-11-29-26(38-21)31-24(36)22-18-14-33(25(37)19-5-4-10-28-19)12-15(2)23(18)34(32-22)13-16-6-8-17(27)9-7-16/h3-11,15,28H,1,12-14H2,2H3,(H,30,35)(H,29,31,36)/t15-/m1/s1
InChIKeySWCLLTAXHBDYBL-OAHLLOKOSA-N
MW533.59 g/mol
LogP3.99
Rot. Bonds7

About (7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[5-(prop-2-enoylamino)-1,3-thiazol-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-[5-(prop-2-enoylamino)-1,3-thiazol-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 134433198) has the molecular formula C26H24FN7O3S and a molecular weight of 533.59 g/mol. Its IUPAC name is (7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[5-(prop-2-enoylamino)-1,3-thiazol-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-[5-(prop-2-enoylamino)-1,3-thiazol-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
PubChem CID134433198
Molecular FormulaC26H24FN7O3S
Molecular Weight533.59 g/mol
Exact Mass533.16
IUPAC Name(7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[5-(prop-2-enoylamino)-1,3-thiazol-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC=CC(=O)Nc1cnc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@H]3C)s1
InChIInChI=1S/C26H24FN7O3S/c1-3-20(35)30-21-11-29-26(38-21)31-24(36)22-18-14-33(25(37)19-5-4-10-28-19)12-15(2)23(18)34(32-22)13-16-6-8-17(27)9-7-16/h3-11,15,28H,1,12-14H2,2H3,(H,30,35)(H,29,31,36)/t15-/m1/s1
InChIKeySWCLLTAXHBDYBL-OAHLLOKOSA-N
XLogP3.99
TPSA125.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[5-(prop-2-enoylamino)-1,3-thiazol-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-[5-(prop-2-enoylamino)-1,3-thiazol-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide (CID 134433198) is (7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[5-(prop-2-enoylamino)-1,3-thiazol-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-[5-(prop-2-enoylamino)-1,3-thiazol-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-[5-(prop-2-enoylamino)-1,3-thiazol-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is C=CC(=O)Nc1cnc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@H]3C)s1.
What is the InChIKey of (7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[5-(prop-2-enoylamino)-1,3-thiazol-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is SWCLLTAXHBDYBL-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H24FN7O3S/c1-3-20(35)30-21-11-29-26(38-21)31-24(36)22-18-14-33(25(37)19-5-4-10-28-19)12-15(2)23(18)34(32-22)13-16-6-8-17(27)9-7-16/h3-11,15,28H,1,12-14H2,2H3,(H,30,35)(H,29,31,36)/t15-/m1/s1.
What are the key properties of (7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[5-(prop-2-enoylamino)-1,3-thiazol-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-[5-(prop-2-enoylamino)-1,3-thiazol-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 533.59 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[5-(prop-2-enoylamino)-1,3-thiazol-2-yl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 134433198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).