N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine

C32H34ClF6N9 — CID 59614413

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 59614413) has the molecular formula C32H34ClF6N9 and a molecular weight of 694.13 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• PubChem CID: 59614413
• Molecular Formula: C32H34ClF6N9
• Molecular Weight: 694.13 g/mol
• Exact Mass: 693.25
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• SMILES: CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(N2CCCCC2)ncc1Cl
• InChI: InChI=1S/C32H34ClF6N9/c1-3-25-12-26(19-47(25)28-27(33)16-42-30(44-28)46-7-5-4-6-8-46)48(29-40-13-21(14-41-29)22-15-43-45(2)18-22)17-20-9-23(31(34,35)36)11-24(10-20)32(37,38)39/h9-11,13-16,18,25-26H,3-8,12,17,19H2,1-2H3/t25-,26+/m1/s1
• InChIKey: YOJREKLBUACBAZ-FTJBHMTQSA-N
• XLogP: 7.41
• TPSA: 79.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.13
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 59614413) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(N2CCCCC2)ncc1Cl.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

The InChIKey is YOJREKLBUACBAZ-FTJBHMTQSA-N. The full InChI is InChI=1S/C32H34ClF6N9/c1-3-25-12-26(19-47(25)28-27(33)16-42-30(44-28)46-7-5-4-6-8-46)48(29-40-13-21(14-41-29)22-15-43-45(2)18-22)17-20-9-23(31(34,35)36)11-24(10-20)32(37,38)39/h9-11,13-16,18,25-26H,3-8,12,17,19H2,1-2H3/t25-,26+/m1/s1.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 694.13 g/mol, XLogP of 7.41, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 59614413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).