cis-(1S,2R)-2-[[2-[4-[(1-ethylpyrrolidin-3-yl)amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide

C26H36F3N7O — CID 143706765

About cis-(1S,2R)-2-[[2-[4-[(1-ethylpyrrolidin-3-yl)amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide

cis-(1S,2R)-2-[[2-[4-[(1-ethylpyrrolidin-3-yl)amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 143706765) has the molecular formula C26H36F3N7O and a molecular weight of 519.62 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[2-[4-[(1-ethylpyrrolidin-3-yl)amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[[2-[4-[(1-ethylpyrrolidin-3-yl)amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
• PubChem CID: 143706765
• Molecular Formula: C26H36F3N7O
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.29
• IUPAC Name: cis-(1S,2R)-2-[[2-[4-[(1-ethylpyrrolidin-3-yl)amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
• SMILES: CCN1CCC(Nc2ccc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCC[C@@H]4C(=O)NC(C)C)n3)cc2)C1
• InChI: InChI=1S/C26H36F3N7O/c1-4-36-13-12-19(15-36)32-17-8-10-18(11-9-17)33-25-30-14-21(26(27,28)29)23(35-25)34-22-7-5-6-20(22)24(37)31-16(2)3/h8-11,14,16,19-20,22,32H,4-7,12-13,15H2,1-3H3,(H,31,37)(H2,30,33,34,35)/t19?,20-,22+/m0/s1
• InChIKey: DPZRENTUGJNVPN-VDZZXDNDSA-N
• XLogP: 4.85
• TPSA: 94.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[2-[4-[(1-ethylpyrrolidin-3-yl)amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?

The IUPAC name of cis-(1S,2R)-2-[[2-[4-[(1-ethylpyrrolidin-3-yl)amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide (CID 143706765) is cis-(1S,2R)-2-[[2-[4-[(1-ethylpyrrolidin-3-yl)amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide.

What is the SMILES notation for cis-(1S,2R)-2-[[2-[4-[(1-ethylpyrrolidin-3-yl)amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?

The canonical SMILES for cis-(1S,2R)-2-[[2-[4-[(1-ethylpyrrolidin-3-yl)amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide is CCN1CCC(Nc2ccc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCC[C@@H]4C(=O)NC(C)C)n3)cc2)C1.

What is the InChIKey of cis-(1S,2R)-2-[[2-[4-[(1-ethylpyrrolidin-3-yl)amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?

The InChIKey is DPZRENTUGJNVPN-VDZZXDNDSA-N. The full InChI is InChI=1S/C26H36F3N7O/c1-4-36-13-12-19(15-36)32-17-8-10-18(11-9-17)33-25-30-14-21(26(27,28)29)23(35-25)34-22-7-5-6-20(22)24(37)31-16(2)3/h8-11,14,16,19-20,22,32H,4-7,12-13,15H2,1-3H3,(H,31,37)(H2,30,33,34,35)/t19?,20-,22+/m0/s1.

What are the key properties of cis-(1S,2R)-2-[[2-[4-[(1-ethylpyrrolidin-3-yl)amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?

cis-(1S,2R)-2-[[2-[4-[(1-ethylpyrrolidin-3-yl)amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 519.62 g/mol, XLogP of 4.85, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-[[2-[4-[(1-ethylpyrrolidin-3-yl)amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 143706765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).