methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate

C32H33F6N9O2 — CID 59614421

About methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate

methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate (PubChem CID 59614421) has the molecular formula C32H33F6N9O2 and a molecular weight of 689.67 g/mol. Its IUPAC name is methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate
• PubChem CID: 59614421
• Molecular Formula: C32H33F6N9O2
• Molecular Weight: 689.67 g/mol
• Exact Mass: 689.27
• IUPAC Name: methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate
• SMILES: COC(=O)c1cnc(N2CCCCC2)nc1N1CC[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C1
• InChI: InChI=1S/C32H33F6N9O2/c1-44-18-22(15-42-44)21-13-39-29(40-14-21)47(17-20-10-23(31(33,34)35)12-24(11-20)32(36,37)38)25-6-9-46(19-25)27-26(28(48)49-2)16-41-30(43-27)45-7-4-3-5-8-45/h10-16,18,25H,3-9,17,19H2,1-2H3/t25-/m0/s1
• InChIKey: AVAZMEQWIKWWFJ-VWLOTQADSA-N
• XLogP: 5.77
• TPSA: 105.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.67
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate?

The IUPAC name of methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate (CID 59614421) is methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate is COC(=O)c1cnc(N2CCCCC2)nc1N1CC[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C1.

What is the InChIKey of methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate?

The InChIKey is AVAZMEQWIKWWFJ-VWLOTQADSA-N. The full InChI is InChI=1S/C32H33F6N9O2/c1-44-18-22(15-42-44)21-13-39-29(40-14-21)47(17-20-10-23(31(33,34)35)12-24(11-20)32(36,37)38)25-6-9-46(19-25)27-26(28(48)49-2)16-41-30(43-27)45-7-4-3-5-8-45/h10-16,18,25H,3-9,17,19H2,1-2H3/t25-/m0/s1.

What are the key properties of methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate?

methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate has a molecular weight of 689.67 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 59614421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).