trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide

C25H33F3N6O — CID 25004753

About trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide

trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide (PubChem CID 25004753) has the molecular formula C25H33F3N6O and a molecular weight of 490.57 g/mol. Its IUPAC name is trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
• PubChem CID: 25004753
• Molecular Formula: C25H33F3N6O
• Molecular Weight: 490.57 g/mol
• Exact Mass: 490.27
• IUPAC Name: trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
• SMILES: CC(C)NC(=O)[C@H]1CCC[C@@H]1Nc1nc(Nc2ccc(CN3CCCC3)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C25H33F3N6O/c1-16(2)30-23(35)19-6-5-7-21(19)32-22-20(25(26,27)28)14-29-24(33-22)31-18-10-8-17(9-11-18)15-34-12-3-4-13-34/h8-11,14,16,19,21H,3-7,12-13,15H2,1-2H3,(H,30,35)(H2,29,31,32,33)/t19-,21-/m0/s1
• InChIKey: WCCGJWUHVLENCL-FPOVZHCZSA-N
• XLogP: 4.94
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.57
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide (CID 25004753) is trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide is CC(C)NC(=O)[C@H]1CCC[C@@H]1Nc1nc(Nc2ccc(CN3CCCC3)cc2)ncc1C(F)(F)F.

What is the InChIKey of trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?

The InChIKey is WCCGJWUHVLENCL-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H33F3N6O/c1-16(2)30-23(35)19-6-5-7-21(19)32-22-20(25(26,27)28)14-29-24(33-22)31-18-10-8-17(9-11-18)15-34-12-3-4-13-34/h8-11,14,16,19,21H,3-7,12-13,15H2,1-2H3,(H,30,35)(H2,29,31,32,33)/t19-,21-/m0/s1.

What are the key properties of trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?

trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 490.57 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 25004753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).