(3R)-N-[5-(2,3-dimethyl-7-morpholin-4-ylindazol-5-yl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide

C28H32F4N4O2 — CID 169077970

IUPAC(3R)-N-[5-(2,3-dimethyl-7-morpholin-4-ylindazol-5-yl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
SMILESCc1cc(F)c(NC(=O)C2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N2CCOCC2)c2nn(C)c(C)c2c1
InChIInChI=1S/C28H32F4N4O2/c1-16-10-23(29)24(33-27(37)19-5-4-18(11-19)15-28(30,31)32)14-21(16)20-12-22-17(2)35(3)34-26(22)25(13-20)36-6-8-38-9-7-36/h10,12-14,18-19H,4-9,11,15H2,1-3H3,(H,33,37)/t18-,19?/m1/s1
InChIKeyNPXMRKKFMFYRSS-MRTLOADZSA-N
MW532.58 g/mol
LogP6.14
Rot. Bonds5

About (3R)-N-[5-(2,3-dimethyl-7-morpholin-4-ylindazol-5-yl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide

(3R)-N-[5-(2,3-dimethyl-7-morpholin-4-ylindazol-5-yl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide (PubChem CID 169077970) has the molecular formula C28H32F4N4O2 and a molecular weight of 532.58 g/mol. Its IUPAC name is (3R)-N-[5-(2,3-dimethyl-7-morpholin-4-ylindazol-5-yl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[5-(2,3-dimethyl-7-morpholin-4-ylindazol-5-yl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
PubChem CID169077970
Molecular FormulaC28H32F4N4O2
Molecular Weight532.58 g/mol
Exact Mass532.25
IUPAC Name(3R)-N-[5-(2,3-dimethyl-7-morpholin-4-ylindazol-5-yl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
SMILESCc1cc(F)c(NC(=O)C2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N2CCOCC2)c2nn(C)c(C)c2c1
InChIInChI=1S/C28H32F4N4O2/c1-16-10-23(29)24(33-27(37)19-5-4-18(11-19)15-28(30,31)32)14-21(16)20-12-22-17(2)35(3)34-26(22)25(13-20)36-6-8-38-9-7-36/h10,12-14,18-19H,4-9,11,15H2,1-3H3,(H,33,37)/t18-,19?/m1/s1
InChIKeyNPXMRKKFMFYRSS-MRTLOADZSA-N
XLogP6.14
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-(2,3-dimethyl-7-morpholin-4-ylindazol-5-yl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?
The IUPAC name of (3R)-N-[5-(2,3-dimethyl-7-morpholin-4-ylindazol-5-yl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide (CID 169077970) is (3R)-N-[5-(2,3-dimethyl-7-morpholin-4-ylindazol-5-yl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide.
What is the SMILES notation for (3R)-N-[5-(2,3-dimethyl-7-morpholin-4-ylindazol-5-yl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?
The canonical SMILES for (3R)-N-[5-(2,3-dimethyl-7-morpholin-4-ylindazol-5-yl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide is Cc1cc(F)c(NC(=O)C2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N2CCOCC2)c2nn(C)c(C)c2c1.
What is the InChIKey of (3R)-N-[5-(2,3-dimethyl-7-morpholin-4-ylindazol-5-yl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?
The InChIKey is NPXMRKKFMFYRSS-MRTLOADZSA-N. The full InChI is InChI=1S/C28H32F4N4O2/c1-16-10-23(29)24(33-27(37)19-5-4-18(11-19)15-28(30,31)32)14-21(16)20-12-22-17(2)35(3)34-26(22)25(13-20)36-6-8-38-9-7-36/h10,12-14,18-19H,4-9,11,15H2,1-3H3,(H,33,37)/t18-,19?/m1/s1.
What are the key properties of (3R)-N-[5-(2,3-dimethyl-7-morpholin-4-ylindazol-5-yl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?
(3R)-N-[5-(2,3-dimethyl-7-morpholin-4-ylindazol-5-yl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide has a molecular weight of 532.58 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-(2,3-dimethyl-7-morpholin-4-ylindazol-5-yl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 169077970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).