N-[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-4-methylpyridine-2-carboxamide

C25H23F3N6O — CID 118882552

IUPACN-[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-4-methylpyridine-2-carboxamide
SMILESCc1ccnc(C(=O)NC2CCC[C@H](Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)ncc3F)C2)c1
InChIInChI=1S/C25H23F3N6O/c1-13-5-6-29-21(7-13)25(35)33-16-4-2-3-15(10-16)32-24-20(28)12-31-23(34-24)18-11-30-22-17(18)8-14(26)9-19(22)27/h5-9,11-12,15-16,30H,2-4,10H2,1H3,(H,33,35)(H,31,32,34)/t15-,16?/m0/s1
InChIKeyKEHKYMDWORKHPH-VYRBHSGPSA-N
MW480.49 g/mol
LogP4.90
Rot. Bonds5

About N-[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-4-methylpyridine-2-carboxamide

N-[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-4-methylpyridine-2-carboxamide (PubChem CID 118882552) has the molecular formula C25H23F3N6O and a molecular weight of 480.49 g/mol. Its IUPAC name is N-[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-4-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-4-methylpyridine-2-carboxamide
PubChem CID118882552
Molecular FormulaC25H23F3N6O
Molecular Weight480.49 g/mol
Exact Mass480.19
IUPAC NameN-[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-4-methylpyridine-2-carboxamide
SMILESCc1ccnc(C(=O)NC2CCC[C@H](Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)ncc3F)C2)c1
InChIInChI=1S/C25H23F3N6O/c1-13-5-6-29-21(7-13)25(35)33-16-4-2-3-15(10-16)32-24-20(28)12-31-23(34-24)18-11-30-22-17(18)8-14(26)9-19(22)27/h5-9,11-12,15-16,30H,2-4,10H2,1H3,(H,33,35)(H,31,32,34)/t15-,16?/m0/s1
InChIKeyKEHKYMDWORKHPH-VYRBHSGPSA-N
XLogP4.90
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 118882546
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-ethylpyrazole-3-carboxamide
CID 130303833
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-methyl-5-oxo-1H-pyrazole-3-carboxamide
CID 130303867
N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,2-oxazole-5-carboxamide
CID 118882917
cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine
CID 145012696
5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide
CID 130303863
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(2-hydroxyethyl)imidazole-4-carboxamide
CID 130303820
trans-(1R,3R)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine
CID 155318707
N-[(1R,3R)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-5-methyl-1,3-oxazole-4-carboxamide
CID 130303883
5-amino-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-7-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide
CID 118882825
cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;3-methylpyridine-2-carbaldehyde
CID 145012847
N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-6-methoxypyridine-2-carboxamide
CID 130303770

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-4-methylpyridine-2-carboxamide?
The IUPAC name of N-[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-4-methylpyridine-2-carboxamide (CID 118882552) is N-[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-4-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-4-methylpyridine-2-carboxamide?
The canonical SMILES for N-[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-4-methylpyridine-2-carboxamide is Cc1ccnc(C(=O)NC2CCC[C@H](Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)ncc3F)C2)c1.
What is the InChIKey of N-[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-4-methylpyridine-2-carboxamide?
The InChIKey is KEHKYMDWORKHPH-VYRBHSGPSA-N. The full InChI is InChI=1S/C25H23F3N6O/c1-13-5-6-29-21(7-13)25(35)33-16-4-2-3-15(10-16)32-24-20(28)12-31-23(34-24)18-11-30-22-17(18)8-14(26)9-19(22)27/h5-9,11-12,15-16,30H,2-4,10H2,1H3,(H,33,35)(H,31,32,34)/t15-,16?/m0/s1.
What are the key properties of N-[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-4-methylpyridine-2-carboxamide?
N-[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-4-methylpyridine-2-carboxamide has a molecular weight of 480.49 g/mol, XLogP of 4.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-4-methylpyridine-2-carboxamide is sourced from PubChem (CID 118882552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).