trans-(1S,2S)-2-[[2-[4-(1,4-diazepan-1-yl)-3-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide

C25H33F4N7O — CID 91014757

IUPACtrans-(1S,2S)-2-[[2-[4-(1,4-diazepan-1-yl)-3-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@@H]1Nc1nc(Nc2ccc(N3CCCNCC3)c(F)c2)ncc1C(F)(F)F
InChIInChI=1S/C25H33F4N7O/c1-15(2)32-23(37)17-5-3-6-20(17)34-22-18(25(27,28)29)14-31-24(35-22)33-16-7-8-21(19(26)13-16)36-11-4-9-30-10-12-36/h7-8,13-15,17,20,30H,3-6,9-12H2,1-2H3,(H,32,37)(H2,31,33,34,35)/t17-,20-/m0/s1
InChIKeyMJMTXFKELDRMDG-PXNSSMCTSA-N
MW523.58 g/mol
LogP4.28
Rot. Bonds7

About trans-(1S,2S)-2-[[2-[4-(1,4-diazepan-1-yl)-3-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide

trans-(1S,2S)-2-[[2-[4-(1,4-diazepan-1-yl)-3-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 91014757) has the molecular formula C25H33F4N7O and a molecular weight of 523.58 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[2-[4-(1,4-diazepan-1-yl)-3-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[2-[4-(1,4-diazepan-1-yl)-3-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
PubChem CID91014757
Molecular FormulaC25H33F4N7O
Molecular Weight523.58 g/mol
Exact Mass523.27
IUPAC Nametrans-(1S,2S)-2-[[2-[4-(1,4-diazepan-1-yl)-3-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@@H]1Nc1nc(Nc2ccc(N3CCCNCC3)c(F)c2)ncc1C(F)(F)F
InChIInChI=1S/C25H33F4N7O/c1-15(2)32-23(37)17-5-3-6-20(17)34-22-18(25(27,28)29)14-31-24(35-22)33-16-7-8-21(19(26)13-16)36-11-4-9-30-10-12-36/h7-8,13-15,17,20,30H,3-6,9-12H2,1-2H3,(H,32,37)(H2,31,33,34,35)/t17-,20-/m0/s1
InChIKeyMJMTXFKELDRMDG-PXNSSMCTSA-N
XLogP4.28
TPSA94.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[2-[4-(1,4-diazepan-1-yl)-3-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[[2-[4-(1,4-diazepan-1-yl)-3-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide (CID 91014757) is trans-(1S,2S)-2-[[2-[4-(1,4-diazepan-1-yl)-3-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[[2-[4-(1,4-diazepan-1-yl)-3-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[[2-[4-(1,4-diazepan-1-yl)-3-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide is CC(C)NC(=O)[C@H]1CCC[C@@H]1Nc1nc(Nc2ccc(N3CCCNCC3)c(F)c2)ncc1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-2-[[2-[4-(1,4-diazepan-1-yl)-3-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is MJMTXFKELDRMDG-PXNSSMCTSA-N. The full InChI is InChI=1S/C25H33F4N7O/c1-15(2)32-23(37)17-5-3-6-20(17)34-22-18(25(27,28)29)14-31-24(35-22)33-16-7-8-21(19(26)13-16)36-11-4-9-30-10-12-36/h7-8,13-15,17,20,30H,3-6,9-12H2,1-2H3,(H,32,37)(H2,31,33,34,35)/t17-,20-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[2-[4-(1,4-diazepan-1-yl)-3-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,2S)-2-[[2-[4-(1,4-diazepan-1-yl)-3-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 523.58 g/mol, XLogP of 4.28, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[2-[4-(1,4-diazepan-1-yl)-3-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 91014757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).