N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5S)-1-(2,5-dichloropyrimidin-4-yl)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine

C27H24Cl2F6N8O — CID 59614328

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5S)-1-(2,5-dichloropyrimidin-4-yl)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5S)-1-(2,5-dichloropyrimidin-4-yl)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 59614328) has the molecular formula C27H24Cl2F6N8O and a molecular weight of 661.44 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5S)-1-(2,5-dichloropyrimidin-4-yl)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5S)-1-(2,5-dichloropyrimidin-4-yl)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• PubChem CID: 59614328
• Molecular Formula: C27H24Cl2F6N8O
• Molecular Weight: 661.44 g/mol
• Exact Mass: 660.14
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5S)-1-(2,5-dichloropyrimidin-4-yl)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• SMILES: COC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(Cl)ncc1Cl
• InChI: InChI=1S/C27H24Cl2F6N8O/c1-41-12-17(9-39-41)16-7-37-25(38-8-16)43(11-15-3-18(26(30,31)32)5-19(4-15)27(33,34)35)20-6-21(14-44-2)42(13-20)23-22(28)10-36-24(29)40-23/h3-5,7-10,12,20-21H,6,11,13-14H2,1-2H3/t20-,21-/m0/s1
• InChIKey: IXNVBLOCGJBFPO-SFTDATJTSA-N
• XLogP: 6.31
• TPSA: 85.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.44
LogP ≤ 5	6.31
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,5S)-1-(2,5-dichloropyrimidin-4-yl)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5S)-1-(2,5-dichloropyrimidin-4-yl)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 59614328) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5S)-1-(2,5-dichloropyrimidin-4-yl)-5-(methoxymethyl)pyrrolidin-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,5S)-1-(2,5-dichloropyrimidin-4-yl)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5S)-1-(2,5-dichloropyrimidin-4-yl)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine is COC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(Cl)ncc1Cl.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5S)-1-(2,5-dichloropyrimidin-4-yl)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

The InChIKey is IXNVBLOCGJBFPO-SFTDATJTSA-N. The full InChI is InChI=1S/C27H24Cl2F6N8O/c1-41-12-17(9-39-41)16-7-37-25(38-8-16)43(11-15-3-18(26(30,31)32)5-19(4-15)27(33,34)35)20-6-21(14-44-2)42(13-20)23-22(28)10-36-24(29)40-23/h3-5,7-10,12,20-21H,6,11,13-14H2,1-2H3/t20-,21-/m0/s1.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5S)-1-(2,5-dichloropyrimidin-4-yl)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5S)-1-(2,5-dichloropyrimidin-4-yl)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 661.44 g/mol, XLogP of 6.31, 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,5S)-1-(2,5-dichloropyrimidin-4-yl)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 59614328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).