(2S,5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide

C28H22F7N7O3S — CID 122489368

IUPAC(2S,5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)nc(-c3cnc(C(F)(F)F)nc3)c2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H22F7N7O3S/c1-15-2-7-23(42(15)46(44,45)20-5-3-19(29)4-6-20)24(43)36-10-16-8-21(17-11-37-25(38-12-17)27(30,31)32)41-22(9-16)18-13-39-26(40-14-18)28(33,34)35/h3-6,8-9,11-15,23H,2,7,10H2,1H3,(H,36,43)/t15-,23-/m0/s1
InChIKeyPAQQCLRTQFCMQI-WNSKOXEYSA-N
MW669.58 g/mol
LogP5.03
Rot. Bonds7

About (2S,5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide

(2S,5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (PubChem CID 122489368) has the molecular formula C28H22F7N7O3S and a molecular weight of 669.58 g/mol. Its IUPAC name is (2S,5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
PubChem CID122489368
Molecular FormulaC28H22F7N7O3S
Molecular Weight669.58 g/mol
Exact Mass669.14
IUPAC Name(2S,5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)nc(-c3cnc(C(F)(F)F)nc3)c2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H22F7N7O3S/c1-15-2-7-23(42(15)46(44,45)20-5-3-19(29)4-6-20)24(43)36-10-16-8-21(17-11-37-25(38-12-17)27(30,31)32)41-22(9-16)18-13-39-26(40-14-18)28(33,34)35/h3-6,8-9,11-15,23H,2,7,10H2,1H3,(H,36,43)/t15-,23-/m0/s1
InChIKeyPAQQCLRTQFCMQI-WNSKOXEYSA-N
XLogP5.03
TPSA130.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.58
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (CID 122489368) is (2S,5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is C[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)nc(-c3cnc(C(F)(F)F)nc3)c2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The InChIKey is PAQQCLRTQFCMQI-WNSKOXEYSA-N. The full InChI is InChI=1S/C28H22F7N7O3S/c1-15-2-7-23(42(15)46(44,45)20-5-3-19(29)4-6-20)24(43)36-10-16-8-21(17-11-37-25(38-12-17)27(30,31)32)41-22(9-16)18-13-39-26(40-14-18)28(33,34)35/h3-6,8-9,11-15,23H,2,7,10H2,1H3,(H,36,43)/t15-,23-/m0/s1.
What are the key properties of (2S,5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
(2S,5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide has a molecular weight of 669.58 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 122489368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).