trans-(1S,2S)-2-[[2-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide

C27H33F3N6O2 — CID 58464672

IUPACtrans-(1S,2S)-2-[[2-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)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)N3CC4CC3CN4)cc2)ncc1C(F)(F)F
InChIInChI=1S/C27H33F3N6O2/c1-15(2)33-24(37)21-5-3-4-17(21)10-23-22(27(28,29)30)13-32-26(35-23)34-18-8-6-16(7-9-18)25(38)36-14-19-11-20(36)12-31-19/h6-9,13,15,17,19-21,31H,3-5,10-12,14H2,1-2H3,(H,33,37)(H,32,34,35)/t17-,19?,20?,21-/m0/s1
InChIKeyNCNBGYMWEJXGCQ-RLHVNXBHSA-N
MW530.60 g/mol
LogP3.91
Rot. Bonds7

About trans-(1S,2S)-2-[[2-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide

trans-(1S,2S)-2-[[2-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 58464672) has the molecular formula C27H33F3N6O2 and a molecular weight of 530.60 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[2-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[2-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
PubChem CID58464672
Molecular FormulaC27H33F3N6O2
Molecular Weight530.60 g/mol
Exact Mass530.26
IUPAC Nametrans-(1S,2S)-2-[[2-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)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)N3CC4CC3CN4)cc2)ncc1C(F)(F)F
InChIInChI=1S/C27H33F3N6O2/c1-15(2)33-24(37)21-5-3-4-17(21)10-23-22(27(28,29)30)13-32-26(35-23)34-18-8-6-16(7-9-18)25(38)36-14-19-11-20(36)12-31-19/h6-9,13,15,17,19-21,31H,3-5,10-12,14H2,1-2H3,(H,33,37)(H,32,34,35)/t17-,19?,20?,21-/m0/s1
InChIKeyNCNBGYMWEJXGCQ-RLHVNXBHSA-N
XLogP3.91
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2S)-2-[[2-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)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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N-(4-(((3S)-3-(dimethylamino)pyrrolidin-1-yl)carbonyl)phenyl)-5-fluoro-4-(2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl)pyrimidin-2-amine
CID 16113377
4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-N-(1-methylpiperidin-4-yl)benzamide
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Aminopyrimidine amide, 13d
CID 16118739
2-(2-aminopyrimidin-4-yl)-1-(4,4,4-trifluorobutyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 23585149
3-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}-N,N-dimethylbenzamide
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CID 52936531
2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-(1-methylpiperidin-4-yl)benzamide
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N-(2-(dimethylamino)ethyl)-2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)benzamide
CID 24780352
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
4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)benzamide
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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[2-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[[2-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (CID 58464672) is trans-(1S,2S)-2-[[2-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[[2-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[[2-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)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)N3CC4CC3CN4)cc2)ncc1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-2-[[2-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is NCNBGYMWEJXGCQ-RLHVNXBHSA-N. The full InChI is InChI=1S/C27H33F3N6O2/c1-15(2)33-24(37)21-5-3-4-17(21)10-23-22(27(28,29)30)13-32-26(35-23)34-18-8-6-16(7-9-18)25(38)36-14-19-11-20(36)12-31-19/h6-9,13,15,17,19-21,31H,3-5,10-12,14H2,1-2H3,(H,33,37)(H,32,34,35)/t17-,19?,20?,21-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[2-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,2S)-2-[[2-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 530.60 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[2-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 58464672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).