N-[(2S)-1-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

C27H32F2N4O3 — CID 58124728

IUPACN-[(2S)-1-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)N1CCC(F)(CO)CC1
InChIInChI=1S/C27H32F2N4O3/c1-26(2,3)23(25(36)32-14-12-27(29,17-34)13-15-32)30-24(35)22-20-6-4-5-7-21(20)33(31-22)16-18-8-10-19(28)11-9-18/h4-11,23,34H,12-17H2,1-3H3,(H,30,35)/t23-/m1/s1
InChIKeyVZCIEURVGSXJHP-HSZRJFAPSA-N
MW498.57 g/mol
LogP3.69
Rot. Bonds6

About N-[(2S)-1-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

N-[(2S)-1-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (PubChem CID 58124728) has the molecular formula C27H32F2N4O3 and a molecular weight of 498.57 g/mol. Its IUPAC name is N-[(2S)-1-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
PubChem CID58124728
Molecular FormulaC27H32F2N4O3
Molecular Weight498.57 g/mol
Exact Mass498.24
IUPAC NameN-[(2S)-1-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)N1CCC(F)(CO)CC1
InChIInChI=1S/C27H32F2N4O3/c1-26(2,3)23(25(36)32-14-12-27(29,17-34)13-15-32)30-24(35)22-20-6-4-5-7-21(20)33(31-22)16-18-8-10-19(28)11-9-18/h4-11,23,34H,12-17H2,1-3H3,(H,30,35)/t23-/m1/s1
InChIKeyVZCIEURVGSXJHP-HSZRJFAPSA-N
XLogP3.69
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (CID 58124728) is N-[(2S)-1-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide is CC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)N1CCC(F)(CO)CC1.
What is the InChIKey of N-[(2S)-1-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The InChIKey is VZCIEURVGSXJHP-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H32F2N4O3/c1-26(2,3)23(25(36)32-14-12-27(29,17-34)13-15-32)30-24(35)22-20-6-4-5-7-21(20)33(31-22)16-18-8-10-19(28)11-9-18/h4-11,23,34H,12-17H2,1-3H3,(H,30,35)/t23-/m1/s1.
What are the key properties of N-[(2S)-1-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
N-[(2S)-1-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide has a molecular weight of 498.57 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide is sourced from PubChem (CID 58124728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).