N-[[2-cyclopropyl-3-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide

C27H23F8N5O3S — CID 122514955

IUPACN-[[2-cyclopropyl-3-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
SMILESCC1C(F)CC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)nc(C3CC3)c2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H23F8N5O3S/c1-13-19(29)9-21(40(13)44(42,43)18-6-4-17(28)5-7-18)24(41)36-10-15-8-20(16-11-37-25(38-12-16)27(33,34)35)39-23(14-2-3-14)22(15)26(30,31)32/h4-8,11-14,19,21H,2-3,9-10H2,1H3,(H,36,41)
InChIKeyHBMGVPRHSCIUAW-UHFFFAOYSA-N
MW649.56 g/mol
LogP5.40
Rot. Bonds7

About N-[[2-cyclopropyl-3-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide

N-[[2-cyclopropyl-3-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (PubChem CID 122514955) has the molecular formula C27H23F8N5O3S and a molecular weight of 649.56 g/mol. Its IUPAC name is N-[[2-cyclopropyl-3-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-cyclopropyl-3-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
PubChem CID122514955
Molecular FormulaC27H23F8N5O3S
Molecular Weight649.56 g/mol
Exact Mass649.14
IUPAC NameN-[[2-cyclopropyl-3-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
SMILESCC1C(F)CC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)nc(C3CC3)c2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H23F8N5O3S/c1-13-19(29)9-21(40(13)44(42,43)18-6-4-17(28)5-7-18)24(41)36-10-15-8-20(16-11-37-25(38-12-16)27(33,34)35)39-23(14-2-3-14)22(15)26(30,31)32/h4-8,11-14,19,21H,2-3,9-10H2,1H3,(H,36,41)
InChIKeyHBMGVPRHSCIUAW-UHFFFAOYSA-N
XLogP5.40
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.56
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-cyclopropyl-3-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[2-cyclopropyl-3-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (CID 122514955) is N-[[2-cyclopropyl-3-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[2-cyclopropyl-3-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[2-cyclopropyl-3-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is CC1C(F)CC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)nc(C3CC3)c2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[2-cyclopropyl-3-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The InChIKey is HBMGVPRHSCIUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F8N5O3S/c1-13-19(29)9-21(40(13)44(42,43)18-6-4-17(28)5-7-18)24(41)36-10-15-8-20(16-11-37-25(38-12-16)27(33,34)35)39-23(14-2-3-14)22(15)26(30,31)32/h4-8,11-14,19,21H,2-3,9-10H2,1H3,(H,36,41).
What are the key properties of N-[[2-cyclopropyl-3-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
N-[[2-cyclopropyl-3-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide has a molecular weight of 649.56 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-cyclopropyl-3-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 122514955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).