1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-3-oxocyclopentyl]amino]butan-2-yl]-6-fluoroindazole-3-carboxamide

C27H28FN5O3 — CID 58124749

IUPAC1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-3-oxocyclopentyl]amino]butan-2-yl]-6-fluoroindazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(C#N)cc2)c2cc(F)ccc12)C(=O)N[C@@H]1CCC(=O)C1
InChIInChI=1S/C27H28FN5O3/c1-27(2,3)24(26(36)30-19-9-10-20(34)13-19)31-25(35)23-21-11-8-18(28)12-22(21)33(32-23)15-17-6-4-16(14-29)5-7-17/h4-8,11-12,19,24H,9-10,13,15H2,1-3H3,(H,30,36)(H,31,35)/t19-,24-/m1/s1
InChIKeyPPSUXBFWVVGCOF-NTKDMRAZSA-N
MW489.55 g/mol
LogP3.48
Rot. Bonds6

About 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-3-oxocyclopentyl]amino]butan-2-yl]-6-fluoroindazole-3-carboxamide

1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-3-oxocyclopentyl]amino]butan-2-yl]-6-fluoroindazole-3-carboxamide (PubChem CID 58124749) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-3-oxocyclopentyl]amino]butan-2-yl]-6-fluoroindazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-3-oxocyclopentyl]amino]butan-2-yl]-6-fluoroindazole-3-carboxamide
PubChem CID58124749
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-3-oxocyclopentyl]amino]butan-2-yl]-6-fluoroindazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(C#N)cc2)c2cc(F)ccc12)C(=O)N[C@@H]1CCC(=O)C1
InChIInChI=1S/C27H28FN5O3/c1-27(2,3)24(26(36)30-19-9-10-20(34)13-19)31-25(35)23-21-11-8-18(28)12-22(21)33(32-23)15-17-6-4-16(14-29)5-7-17/h4-8,11-12,19,24H,9-10,13,15H2,1-3H3,(H,30,36)(H,31,35)/t19-,24-/m1/s1
InChIKeyPPSUXBFWVVGCOF-NTKDMRAZSA-N
XLogP3.48
TPSA116.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-3-oxocyclopentyl]amino]butan-2-yl]-6-fluoroindazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-3-oxocyclopentyl]amino]butan-2-yl]-6-fluoroindazole-3-carboxamide?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-3-oxocyclopentyl]amino]butan-2-yl]-6-fluoroindazole-3-carboxamide (CID 58124749) is 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-3-oxocyclopentyl]amino]butan-2-yl]-6-fluoroindazole-3-carboxamide.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-3-oxocyclopentyl]amino]butan-2-yl]-6-fluoroindazole-3-carboxamide?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-3-oxocyclopentyl]amino]butan-2-yl]-6-fluoroindazole-3-carboxamide is CC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(C#N)cc2)c2cc(F)ccc12)C(=O)N[C@@H]1CCC(=O)C1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-3-oxocyclopentyl]amino]butan-2-yl]-6-fluoroindazole-3-carboxamide?
The InChIKey is PPSUXBFWVVGCOF-NTKDMRAZSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-27(2,3)24(26(36)30-19-9-10-20(34)13-19)31-25(35)23-21-11-8-18(28)12-22(21)33(32-23)15-17-6-4-16(14-29)5-7-17/h4-8,11-12,19,24H,9-10,13,15H2,1-3H3,(H,30,36)(H,31,35)/t19-,24-/m1/s1.
What are the key properties of 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-3-oxocyclopentyl]amino]butan-2-yl]-6-fluoroindazole-3-carboxamide?
1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-3-oxocyclopentyl]amino]butan-2-yl]-6-fluoroindazole-3-carboxamide has a molecular weight of 489.55 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-3-oxocyclopentyl]amino]butan-2-yl]-6-fluoroindazole-3-carboxamide is sourced from PubChem (CID 58124749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).