methyl 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate

C29H27ClF6N8O2 — CID 59614358

About methyl 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate

methyl 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate (PubChem CID 59614358) has the molecular formula C29H27ClF6N8O2 and a molecular weight of 669.03 g/mol. Its IUPAC name is methyl 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate
• PubChem CID: 59614358
• Molecular Formula: C29H27ClF6N8O2
• Molecular Weight: 669.03 g/mol
• Exact Mass: 668.18
• IUPAC Name: methyl 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate
• 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(Cl)ncc1C(=O)OC
• InChI: InChI=1S/C29H27ClF6N8O2/c1-4-21-8-22(15-43(21)24-23(25(45)46-3)12-37-26(30)41-24)44(27-38-9-17(10-39-27)18-11-40-42(2)14-18)13-16-5-19(28(31,32)33)7-20(6-16)29(34,35)36/h5-7,9-12,14,21-22H,4,8,13,15H2,1-3H3/t21-,22+/m1/s1
• InChIKey: ZOOQKIDUOVSLQN-YADHBBJMSA-N
• XLogP: 6.21
• TPSA: 102.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.03
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate (CID 59614358) is methyl 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate 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(Cl)ncc1C(=O)OC.

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

The InChIKey is ZOOQKIDUOVSLQN-YADHBBJMSA-N. The full InChI is InChI=1S/C29H27ClF6N8O2/c1-4-21-8-22(15-43(21)24-23(25(45)46-3)12-37-26(30)41-24)44(27-38-9-17(10-39-27)18-11-40-42(2)14-18)13-16-5-19(28(31,32)33)7-20(6-16)29(34,35)36/h5-7,9-12,14,21-22H,4,8,13,15H2,1-3H3/t21-,22+/m1/s1.

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

methyl 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate has a molecular weight of 669.03 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate is sourced from PubChem (CID 59614358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).