(2S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide;1-fluoro-4-methylbenzene;formaldehyde

C27H29F6N5O3 — CID 145136426

IUPAC(2S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide;1-fluoro-4-methylbenzene;formaldehyde
SMILESC=O.C=O.CN1CCC[C@H]1C(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)F.Cc1ccc(F)cc1
InChIInChI=1S/C18H18F5N5O.C7H7F.2CH2O/c1-28-4-2-3-14(28)16(29)25-6-10-5-13(24-9-12(10)15(19)20)11-7-26-17(27-8-11)18(21,22)23;1-6-2-4-7(8)5-3-6;2*1-2/h5,7-9,14-15H,2-4,6H2,1H3,(H,25,29);2-5H,1H3;2*1H2/t14-;;;/m0.../s1
InChIKeyXENOIBRGZVMPHP-ZSOSHZMMSA-N
MW585.55 g/mol
LogP4.97
Rot. Bonds5

About (2S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide;1-fluoro-4-methylbenzene;formaldehyde

(2S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide;1-fluoro-4-methylbenzene;formaldehyde (PubChem CID 145136426) has the molecular formula C27H29F6N5O3 and a molecular weight of 585.55 g/mol. Its IUPAC name is (2S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide;1-fluoro-4-methylbenzene;formaldehyde.

Molecular Properties

Compound Name(2S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide;1-fluoro-4-methylbenzene;formaldehyde
PubChem CID145136426
Molecular FormulaC27H29F6N5O3
Molecular Weight585.55 g/mol
Exact Mass585.22
IUPAC Name(2S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide;1-fluoro-4-methylbenzene;formaldehyde
SMILESC=O.C=O.CN1CCC[C@H]1C(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)F.Cc1ccc(F)cc1
InChIInChI=1S/C18H18F5N5O.C7H7F.2CH2O/c1-28-4-2-3-14(28)16(29)25-6-10-5-13(24-9-12(10)15(19)20)11-7-26-17(27-8-11)18(21,22)23;1-6-2-4-7(8)5-3-6;2*1-2/h5,7-9,14-15H,2-4,6H2,1H3,(H,25,29);2-5H,1H3;2*1H2/t14-;;;/m0.../s1
InChIKeyXENOIBRGZVMPHP-ZSOSHZMMSA-N
XLogP4.97
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.55
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-4-methylpyrrolidine-2-carboxamide
CID 122490218
N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide;hydrochloride
CID 140738793
(2S)-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 139563998
1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 145136340
(4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 139443833
1-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-N-methylmethanamine
CID 162613421
N-[[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 144826437
4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(2,2,2-trifluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122514814
N-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122514907
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(2,2,2-trifluoroethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122490005
(1R,2R,5S)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 122514862
N-[[5-ethynyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 123995464

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide;1-fluoro-4-methylbenzene;formaldehyde?
The IUPAC name of (2S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide;1-fluoro-4-methylbenzene;formaldehyde (CID 145136426) is (2S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide;1-fluoro-4-methylbenzene;formaldehyde.
What is the SMILES notation for (2S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide;1-fluoro-4-methylbenzene;formaldehyde?
The canonical SMILES for (2S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide;1-fluoro-4-methylbenzene;formaldehyde is C=O.C=O.CN1CCC[C@H]1C(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)F.Cc1ccc(F)cc1.
What is the InChIKey of (2S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide;1-fluoro-4-methylbenzene;formaldehyde?
The InChIKey is XENOIBRGZVMPHP-ZSOSHZMMSA-N. The full InChI is InChI=1S/C18H18F5N5O.C7H7F.2CH2O/c1-28-4-2-3-14(28)16(29)25-6-10-5-13(24-9-12(10)15(19)20)11-7-26-17(27-8-11)18(21,22)23;1-6-2-4-7(8)5-3-6;2*1-2/h5,7-9,14-15H,2-4,6H2,1H3,(H,25,29);2-5H,1H3;2*1H2/t14-;;;/m0.../s1.
What are the key properties of (2S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide;1-fluoro-4-methylbenzene;formaldehyde?
(2S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide;1-fluoro-4-methylbenzene;formaldehyde has a molecular weight of 585.55 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide;1-fluoro-4-methylbenzene;formaldehyde is sourced from PubChem (CID 145136426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).