ethyl 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylate

C39H44ClF6N9O3 — CID 59614350

IUPACethyl 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(Cl)c(N3C[C@@H](N(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4ncc(-c5cnn(C6CCCCO6)c5)cn4)C[C@H]3CC)n2)CC1
InChIInChI=1S/C39H44ClF6N9O3/c1-3-30-16-31(23-53(30)34-32(40)20-49-37(51-34)52-10-8-25(9-11-52)35(56)57-4-2)54(21-24-13-28(38(41,42)43)15-29(14-24)39(44,45)46)36-47-17-26(18-48-36)27-19-50-55(22-27)33-7-5-6-12-58-33/h13-15,17-20,22,25,30-31,33H,3-12,16,21,23H2,1-2H3/t30-,31+,33?/m1/s1
InChIKeyPGVRXAIKVWUOLK-VDRIDMBFSA-N
MW836.28 g/mol
LogP8.36
Rot. Bonds11

About ethyl 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylate

ethyl 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 59614350) has the molecular formula C39H44ClF6N9O3 and a molecular weight of 836.28 g/mol. Its IUPAC name is ethyl 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID59614350
Molecular FormulaC39H44ClF6N9O3
Molecular Weight836.28 g/mol
Exact Mass835.32
IUPAC Nameethyl 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(Cl)c(N3C[C@@H](N(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4ncc(-c5cnn(C6CCCCO6)c5)cn4)C[C@H]3CC)n2)CC1
InChIInChI=1S/C39H44ClF6N9O3/c1-3-30-16-31(23-53(30)34-32(40)20-49-37(51-34)52-10-8-25(9-11-52)35(56)57-4-2)54(21-24-13-28(38(41,42)43)15-29(14-24)39(44,45)46)36-47-17-26(18-48-36)27-19-50-55(22-27)33-7-5-6-12-58-33/h13-15,17-20,22,25,30-31,33H,3-12,16,21,23H2,1-2H3/t30-,31+,33?/m1/s1
InChIKeyPGVRXAIKVWUOLK-VDRIDMBFSA-N
XLogP8.36
TPSA114.63 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.28
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze ethyl 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylate (CID 59614350) is ethyl 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncc(Cl)c(N3C[C@@H](N(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4ncc(-c5cnn(C6CCCCO6)c5)cn4)C[C@H]3CC)n2)CC1.
What is the InChIKey of ethyl 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is PGVRXAIKVWUOLK-VDRIDMBFSA-N. The full InChI is InChI=1S/C39H44ClF6N9O3/c1-3-30-16-31(23-53(30)34-32(40)20-49-37(51-34)52-10-8-25(9-11-52)35(56)57-4-2)54(21-24-13-28(38(41,42)43)15-29(14-24)39(44,45)46)36-47-17-26(18-48-36)27-19-50-55(22-27)33-7-5-6-12-58-33/h13-15,17-20,22,25,30-31,33H,3-12,16,21,23H2,1-2H3/t30-,31+,33?/m1/s1.
What are the key properties of ethyl 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 836.28 g/mol, XLogP of 8.36, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 59614350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).