N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(1S)-3-(methanesulfonamido)cyclopentyl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide

C23H28FN7O4S — CID 143754346

IUPACN-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(1S)-3-(methanesulfonamido)cyclopentyl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide
SMILESCOc1cc(CNC(=O)c2cc(-c3cn(C[C@H]4CCC(NS(C)(=O)=O)C4)nn3)nc(C)n2)ccc1F
InChIInChI=1S/C23H28FN7O4S/c1-14-26-19(10-20(27-14)23(32)25-11-15-5-7-18(24)22(9-15)35-2)21-13-31(30-28-21)12-16-4-6-17(8-16)29-36(3,33)34/h5,7,9-10,13,16-17,29H,4,6,8,11-12H2,1-3H3,(H,25,32)/t16-,17?/m0/s1
InChIKeyRFPWNKLVXJSPAF-BHWOMJMDSA-N
MW517.59 g/mol
LogP1.84
Rot. Bonds9

About N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(1S)-3-(methanesulfonamido)cyclopentyl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide

N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(1S)-3-(methanesulfonamido)cyclopentyl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide (PubChem CID 143754346) has the molecular formula C23H28FN7O4S and a molecular weight of 517.59 g/mol. Its IUPAC name is N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(1S)-3-(methanesulfonamido)cyclopentyl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(1S)-3-(methanesulfonamido)cyclopentyl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide
PubChem CID143754346
Molecular FormulaC23H28FN7O4S
Molecular Weight517.59 g/mol
Exact Mass517.19
IUPAC NameN-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(1S)-3-(methanesulfonamido)cyclopentyl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide
SMILESCOc1cc(CNC(=O)c2cc(-c3cn(C[C@H]4CCC(NS(C)(=O)=O)C4)nn3)nc(C)n2)ccc1F
InChIInChI=1S/C23H28FN7O4S/c1-14-26-19(10-20(27-14)23(32)25-11-15-5-7-18(24)22(9-15)35-2)21-13-31(30-28-21)12-16-4-6-17(8-16)29-36(3,33)34/h5,7,9-10,13,16-17,29H,4,6,8,11-12H2,1-3H3,(H,25,32)/t16-,17?/m0/s1
InChIKeyRFPWNKLVXJSPAF-BHWOMJMDSA-N
XLogP1.84
TPSA140.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-[1-(1,4-dioxan-2-ylmethyl)triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 70268887
6-[2-[[(1S,3R)-3-acetamidocyclopentyl]methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 68776666
6-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 68741591
tert-butyl N-[(1R)-3-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclopentyl]carbamate
CID 143754080
6-[5-(1-ethylsulfonylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 71466027
6-[(Z)-N'-[(3-acetamidocyclopentyl)methyl-aminoamino]carbamimidoyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 143754057
N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[4-(1,3-oxazetidin-3-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide
CID 89184515
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[4-[(2-hydroxyacetyl)amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
CID 71465810
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[(5R)-5-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
CID 89184277
6-[5-[4-(acetamidomethyl)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 89184205
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
CID 89157228
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
CID 89388256

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(1S)-3-(methanesulfonamido)cyclopentyl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(1S)-3-(methanesulfonamido)cyclopentyl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide (CID 143754346) is N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(1S)-3-(methanesulfonamido)cyclopentyl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(1S)-3-(methanesulfonamido)cyclopentyl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(1S)-3-(methanesulfonamido)cyclopentyl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide is COc1cc(CNC(=O)c2cc(-c3cn(C[C@H]4CCC(NS(C)(=O)=O)C4)nn3)nc(C)n2)ccc1F.
What is the InChIKey of N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(1S)-3-(methanesulfonamido)cyclopentyl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is RFPWNKLVXJSPAF-BHWOMJMDSA-N. The full InChI is InChI=1S/C23H28FN7O4S/c1-14-26-19(10-20(27-14)23(32)25-11-15-5-7-18(24)22(9-15)35-2)21-13-31(30-28-21)12-16-4-6-17(8-16)29-36(3,33)34/h5,7,9-10,13,16-17,29H,4,6,8,11-12H2,1-3H3,(H,25,32)/t16-,17?/m0/s1.
What are the key properties of N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(1S)-3-(methanesulfonamido)cyclopentyl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide?
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(1S)-3-(methanesulfonamido)cyclopentyl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 517.59 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(1S)-3-(methanesulfonamido)cyclopentyl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 143754346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).