N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(6-chloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine

C27H25ClF6N8 — CID 42633352

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(6-chloropyrimidin-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-(6-chloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 42633352) has the molecular formula C27H25ClF6N8 and a molecular weight of 610.99 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(6-chloropyrimidin-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-(6-chloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• PubChem CID: 42633352
• Molecular Formula: C27H25ClF6N8
• Molecular Weight: 610.99 g/mol
• Exact Mass: 610.18
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(6-chloropyrimidin-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)CN1c1cc(Cl)ncn1
• InChI: InChI=1S/C27H25ClF6N8/c1-3-21-7-22(14-41(21)24-8-23(28)37-15-38-24)42(25-35-9-17(10-36-25)18-11-39-40(2)13-18)12-16-4-19(26(29,30)31)6-20(5-16)27(32,33)34/h4-6,8-11,13,15,21-22H,3,7,12,14H2,1-2H3/t21-,22+/m1/s1
• InChIKey: RVWYLNIONRCYOM-YADHBBJMSA-N
• XLogP: 6.42
• TPSA: 75.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.99
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(6-chloropyrimidin-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-(6-chloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 42633352) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(6-chloropyrimidin-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-(6-chloropyrimidin-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-(6-chloropyrimidin-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)CN1c1cc(Cl)ncn1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(6-chloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

The InChIKey is RVWYLNIONRCYOM-YADHBBJMSA-N. The full InChI is InChI=1S/C27H25ClF6N8/c1-3-21-7-22(14-41(21)24-8-23(28)37-15-38-24)42(25-35-9-17(10-36-25)18-11-39-40(2)13-18)12-16-4-19(26(29,30)31)6-20(5-16)27(32,33)34/h4-6,8-11,13,15,21-22H,3,7,12,14H2,1-2H3/t21-,22+/m1/s1.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(6-chloropyrimidin-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-(6-chloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 610.99 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(6-chloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 42633352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).