trans-(1S,2S)-2-[[2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide

C29H37F4N5O2 — CID 58464669

IUPACtrans-(1S,2S)-2-[[2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)CC3CCN(C)CC3)c(F)c2)ncc1C(F)(F)F
InChIInChI=1S/C29H37F4N5O2/c1-17(2)35-27(40)21-6-4-5-19(21)14-25-23(29(31,32)33)16-34-28(37-25)36-20-7-8-22(24(30)15-20)26(39)13-18-9-11-38(3)12-10-18/h7-8,15-19,21H,4-6,9-14H2,1-3H3,(H,35,40)(H,34,36,37)/t19-,21-/m0/s1
InChIKeyHGDYHEIDLXSQOW-FPOVZHCZSA-N
MW563.64 g/mol
LogP5.78
Rot. Bonds9

About trans-(1S,2S)-2-[[2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide

trans-(1S,2S)-2-[[2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 58464669) has the molecular formula C29H37F4N5O2 and a molecular weight of 563.64 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
PubChem CID58464669
Molecular FormulaC29H37F4N5O2
Molecular Weight563.64 g/mol
Exact Mass563.29
IUPAC Nametrans-(1S,2S)-2-[[2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)CC3CCN(C)CC3)c(F)c2)ncc1C(F)(F)F
InChIInChI=1S/C29H37F4N5O2/c1-17(2)35-27(40)21-6-4-5-19(21)14-25-23(29(31,32)33)16-34-28(37-25)36-20-7-8-22(24(30)15-20)26(39)13-18-9-11-38(3)12-10-18/h7-8,15-19,21H,4-6,9-14H2,1-3H3,(H,35,40)(H,34,36,37)/t19-,21-/m0/s1
InChIKeyHGDYHEIDLXSQOW-FPOVZHCZSA-N
XLogP5.78
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2S)-2-[[2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide with MolForge

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Related Compounds

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Aminopyrimidine amide, 13d
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3-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}-N,N-dimethylbenzamide
CID 23647109
N-{5-[2-(Methylamino)pyrimidin-4-Yl]-2-Oxo-1,2-Dihydropyridin-3-Yl}-4-(Piperidin-1-Yl)benzamide
CID 52936531
Jnk-IN-2
CID 57340680
2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-(1-methylpiperidin-4-yl)benzamide
CID 11669987
N-(2-(dimethylamino)ethyl)-2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)benzamide
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4-(9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-N-(1-methylpiperidin-4-yl)benzamide
CID 25253525
Flt3-IN-12
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4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide
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(E)-4-(4-(Dimethylamino)but-2-enamido)-N-(4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[[2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (CID 58464669) is trans-(1S,2S)-2-[[2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[[2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[[2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide is CC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)CC3CCN(C)CC3)c(F)c2)ncc1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-2-[[2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is HGDYHEIDLXSQOW-FPOVZHCZSA-N. The full InChI is InChI=1S/C29H37F4N5O2/c1-17(2)35-27(40)21-6-4-5-19(21)14-25-23(29(31,32)33)16-34-28(37-25)36-20-7-8-22(24(30)15-20)26(39)13-18-9-11-38(3)12-10-18/h7-8,15-19,21H,4-6,9-14H2,1-3H3,(H,35,40)(H,34,36,37)/t19-,21-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,2S)-2-[[2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 563.64 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 58464669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).