cis-(1S,2R)-2-[[2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]cyclopentane-1-carboxamide

C28H38F3N7O3 — CID 54576480

IUPACcis-(1S,2R)-2-[[2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]cyclopentane-1-carboxamide
SMILESC[C@H](CO)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(C(=O)N3CCC(N(C)C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C28H38F3N7O3/c1-17(16-39)33-25(40)21-5-4-6-23(21)35-24-22(28(29,30)31)15-32-27(36-24)34-19-9-7-18(8-10-19)26(41)38-13-11-20(12-14-38)37(2)3/h7-10,15,17,20-21,23,39H,4-6,11-14,16H2,1-3H3,(H,33,40)(H2,32,34,35,36)/t17-,21+,23-/m1/s1
InChIKeyAUJJAHLAHNBIQS-FRGLQRNOSA-N
MW577.65 g/mol
LogP3.48
Rot. Bonds9

About cis-(1S,2R)-2-[[2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]cyclopentane-1-carboxamide

cis-(1S,2R)-2-[[2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]cyclopentane-1-carboxamide (PubChem CID 54576480) has the molecular formula C28H38F3N7O3 and a molecular weight of 577.65 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]cyclopentane-1-carboxamide
PubChem CID54576480
Molecular FormulaC28H38F3N7O3
Molecular Weight577.65 g/mol
Exact Mass577.30
IUPAC Namecis-(1S,2R)-2-[[2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]cyclopentane-1-carboxamide
SMILESC[C@H](CO)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(C(=O)N3CCC(N(C)C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C28H38F3N7O3/c1-17(16-39)33-25(40)21-5-4-6-23(21)35-24-22(28(29,30)31)15-32-27(36-24)34-19-9-7-18(8-10-19)26(41)38-13-11-20(12-14-38)37(2)3/h7-10,15,17,20-21,23,39H,4-6,11-14,16H2,1-3H3,(H,33,40)(H2,32,34,35,36)/t17-,21+,23-/m1/s1
InChIKeyAUJJAHLAHNBIQS-FRGLQRNOSA-N
XLogP3.48
TPSA122.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.65
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze cis-(1S,2R)-2-[[2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]cyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]cyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-[[2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]cyclopentane-1-carboxamide (CID 54576480) is cis-(1S,2R)-2-[[2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[[2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[[2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]cyclopentane-1-carboxamide is C[C@H](CO)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(C(=O)N3CCC(N(C)C)CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of cis-(1S,2R)-2-[[2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]cyclopentane-1-carboxamide?
The InChIKey is AUJJAHLAHNBIQS-FRGLQRNOSA-N. The full InChI is InChI=1S/C28H38F3N7O3/c1-17(16-39)33-25(40)21-5-4-6-23(21)35-24-22(28(29,30)31)15-32-27(36-24)34-19-9-7-18(8-10-19)26(41)38-13-11-20(12-14-38)37(2)3/h7-10,15,17,20-21,23,39H,4-6,11-14,16H2,1-3H3,(H,33,40)(H2,32,34,35,36)/t17-,21+,23-/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]cyclopentane-1-carboxamide?
cis-(1S,2R)-2-[[2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]cyclopentane-1-carboxamide has a molecular weight of 577.65 g/mol, XLogP of 3.48, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-[(2R)-1-hydroxypropan-2-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 54576480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).