methyl 4-[(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 162556806

IUPACmethyl 4-[(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
SMILESCCC1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(Cl)ncc1C(=O)OC
InChIInChI=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-/m0/s1
InChIKeyZOOQKIDUOVSLQN-KEKNWZKVSA-N
MW669.03 g/mol
LogP6.21
Rot. Bonds8

About methyl 4-[(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-[(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 162556806) has the molecular formula C29H27ClF6N8O2 and a molecular weight of 669.03 g/mol. Its IUPAC name is methyl 4-[(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 Namemethyl 4-[(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 CID162556806
Molecular FormulaC29H27ClF6N8O2
Molecular Weight669.03 g/mol
Exact Mass668.18
IUPAC Namemethyl 4-[(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
SMILESCCC1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(Cl)ncc1C(=O)OC
InChIInChI=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-/m0/s1
InChIKeyZOOQKIDUOVSLQN-KEKNWZKVSA-N
XLogP6.21
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.03
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(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-[(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 162556806) is methyl 4-[(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-[(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-[(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 CCC1C[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-[(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-KEKNWZKVSA-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-/m0/s1.
What are the key properties of methyl 4-[(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-[(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-[(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 162556806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).