trans-(1S,2S)-3,3-difluoro-2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]methyl]cyclohexan-1-amine

C24H21F5N4 — CID 161207590

IUPACtrans-(1S,2S)-3,3-difluoro-2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]methyl]cyclohexan-1-amine
SMILESN[C@H]1CCCC(F)(F)[C@H]1Cc1ncc2cncc(C3=CCc4cc(C(F)(F)F)ccc43)c2n1
InChIInChI=1S/C24H21F5N4/c25-23(26)7-1-2-20(30)19(23)9-21-32-11-14-10-31-12-18(22(14)33-21)17-5-3-13-8-15(24(27,28)29)4-6-16(13)17/h4-6,8,10-12,19-20H,1-3,7,9,30H2/t19-,20-/m0/s1
InChIKeyUVUUNVCJUIYLIU-PMACEKPBSA-N
MW460.45 g/mol
LogP5.34
Rot. Bonds3

About trans-(1S,2S)-3,3-difluoro-2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]methyl]cyclohexan-1-amine

trans-(1S,2S)-3,3-difluoro-2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]methyl]cyclohexan-1-amine (PubChem CID 161207590) has the molecular formula C24H21F5N4 and a molecular weight of 460.45 g/mol. Its IUPAC name is trans-(1S,2S)-3,3-difluoro-2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]methyl]cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,2S)-3,3-difluoro-2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]methyl]cyclohexan-1-amine
PubChem CID161207590
Molecular FormulaC24H21F5N4
Molecular Weight460.45 g/mol
Exact Mass460.17
IUPAC Nametrans-(1S,2S)-3,3-difluoro-2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]methyl]cyclohexan-1-amine
SMILESN[C@H]1CCCC(F)(F)[C@H]1Cc1ncc2cncc(C3=CCc4cc(C(F)(F)F)ccc43)c2n1
InChIInChI=1S/C24H21F5N4/c25-23(26)7-1-2-20(30)19(23)9-21-32-11-14-10-31-12-18(22(14)33-21)17-5-3-13-8-15(24(27,28)29)4-6-16(13)17/h4-6,8,10-12,19-20H,1-3,7,9,30H2/t19-,20-/m0/s1
InChIKeyUVUUNVCJUIYLIU-PMACEKPBSA-N
XLogP5.34
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.45
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-(1S,2S)-3,3-difluoro-2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]methyl]cyclohexan-1-amine with MolForge

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Related Compounds

2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 149217160
cis-(1R,2S)-4,4-difluoro-2-N-[8-[6-(trifluoromethyl)-1H-indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine
CID 90037328
trans-(1R,2R)-2-[[4-(trifluoromethyl)-2-pyridinyl]methyl]cyclopentan-1-amine
CID 125470676
cis-(1R,3R)-3-amino-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 139444270
1-[8-[2-fluoro-4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-2-yl]pyrrolidin-3-ol
CID 144843563
2-(cyclobutylmethyl)-4-(trifluoromethyl)aniline
CID 105486416
4-[2-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-6,7-dihydrocyclopenta[c]pyridin-5-ol
CID 118024643
ethane;N-(3-hydroxy-3-methylbutan-2-yl)-8-(2-methylphenyl)-1,6-naphthyridine-2-carboxamide;8-[2-methyl-4-(trifluoromethyl)phenyl]-1,6-naphthyridine-2-carboxamide
CID 144631401
N-(2-bromoethyl)-N-cyclobutyl-5-(trifluoromethyl)pyridin-2-amine
CID 102871511
4,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine
CID 81014967
[5-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methanamine
CID 102755639
cis-(1S,2R)-2-N-[8-(6-fluoro-1H-indol-2-yl)pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine
CID 73057812

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-3,3-difluoro-2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]methyl]cyclohexan-1-amine?
The IUPAC name of trans-(1S,2S)-3,3-difluoro-2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]methyl]cyclohexan-1-amine (CID 161207590) is trans-(1S,2S)-3,3-difluoro-2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]methyl]cyclohexan-1-amine.
What is the SMILES notation for trans-(1S,2S)-3,3-difluoro-2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]methyl]cyclohexan-1-amine?
The canonical SMILES for trans-(1S,2S)-3,3-difluoro-2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]methyl]cyclohexan-1-amine is N[C@H]1CCCC(F)(F)[C@H]1Cc1ncc2cncc(C3=CCc4cc(C(F)(F)F)ccc43)c2n1.
What is the InChIKey of trans-(1S,2S)-3,3-difluoro-2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]methyl]cyclohexan-1-amine?
The InChIKey is UVUUNVCJUIYLIU-PMACEKPBSA-N. The full InChI is InChI=1S/C24H21F5N4/c25-23(26)7-1-2-20(30)19(23)9-21-32-11-14-10-31-12-18(22(14)33-21)17-5-3-13-8-15(24(27,28)29)4-6-16(13)17/h4-6,8,10-12,19-20H,1-3,7,9,30H2/t19-,20-/m0/s1.
What are the key properties of trans-(1S,2S)-3,3-difluoro-2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]methyl]cyclohexan-1-amine?
trans-(1S,2S)-3,3-difluoro-2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]methyl]cyclohexan-1-amine has a molecular weight of 460.45 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-3,3-difluoro-2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]methyl]cyclohexan-1-amine is sourced from PubChem (CID 161207590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).