2-fluoro-N-[(2R)-1-[4-(1H-indazol-5-yl)-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide

C29H31F4N5O3 — CID 164570238

IUPAC2-fluoro-N-[(2R)-1-[4-(1H-indazol-5-yl)-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
SMILESCC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)CC2c1ccc2[nH]ncc2c1
InChIInChI=1S/C29H31F4N5O3/c1-16(2)24(35-25(39)20-13-19(29(31,32)33)5-6-22(20)30)26(40)38-10-8-28(9-11-38)21(15-37(3)27(28)41)17-4-7-23-18(12-17)14-34-36-23/h4-7,12-14,16,21,24H,8-11,15H2,1-3H3,(H,34,36)(H,35,39)/t21?,24-/m1/s1
InChIKeyDVVPSEIULKBTDH-MQNHUJCZSA-N
MW573.59 g/mol
LogP4.34
Rot. Bonds5

About 2-fluoro-N-[(2R)-1-[4-(1H-indazol-5-yl)-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide

2-fluoro-N-[(2R)-1-[4-(1H-indazol-5-yl)-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 164570238) has the molecular formula C29H31F4N5O3 and a molecular weight of 573.59 g/mol. Its IUPAC name is 2-fluoro-N-[(2R)-1-[4-(1H-indazol-5-yl)-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2R)-1-[4-(1H-indazol-5-yl)-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
PubChem CID164570238
Molecular FormulaC29H31F4N5O3
Molecular Weight573.59 g/mol
Exact Mass573.24
IUPAC Name2-fluoro-N-[(2R)-1-[4-(1H-indazol-5-yl)-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
SMILESCC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)CC2c1ccc2[nH]ncc2c1
InChIInChI=1S/C29H31F4N5O3/c1-16(2)24(35-25(39)20-13-19(29(31,32)33)5-6-22(20)30)26(40)38-10-8-28(9-11-38)21(15-37(3)27(28)41)17-4-7-23-18(12-17)14-34-36-23/h4-7,12-14,16,21,24H,8-11,15H2,1-3H3,(H,34,36)(H,35,39)/t21?,24-/m1/s1
InChIKeyDVVPSEIULKBTDH-MQNHUJCZSA-N
XLogP4.34
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.59
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-N-[(2R)-1-[4-(1H-indazol-5-yl)-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2R)-1-[4-(1H-indazol-5-yl)-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[(2R)-1-[4-(1H-indazol-5-yl)-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (CID 164570238) is 2-fluoro-N-[(2R)-1-[4-(1H-indazol-5-yl)-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[(2R)-1-[4-(1H-indazol-5-yl)-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[(2R)-1-[4-(1H-indazol-5-yl)-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is CC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)CC2c1ccc2[nH]ncc2c1.
What is the InChIKey of 2-fluoro-N-[(2R)-1-[4-(1H-indazol-5-yl)-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is DVVPSEIULKBTDH-MQNHUJCZSA-N. The full InChI is InChI=1S/C29H31F4N5O3/c1-16(2)24(35-25(39)20-13-19(29(31,32)33)5-6-22(20)30)26(40)38-10-8-28(9-11-38)21(15-37(3)27(28)41)17-4-7-23-18(12-17)14-34-36-23/h4-7,12-14,16,21,24H,8-11,15H2,1-3H3,(H,34,36)(H,35,39)/t21?,24-/m1/s1.
What are the key properties of 2-fluoro-N-[(2R)-1-[4-(1H-indazol-5-yl)-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?
2-fluoro-N-[(2R)-1-[4-(1H-indazol-5-yl)-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 573.59 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2R)-1-[4-(1H-indazol-5-yl)-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 164570238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).