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

C34H37F6N9O2 — CID 143813151

IUPACmethyl 4-[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate
SMILESCCC1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(N2CCCCC2)ncc1C(=O)OC
InChIInChI=1S/C34H37F6N9O2/c1-4-26-13-27(20-48(26)29-28(30(50)51-3)17-43-32(45-29)47-8-6-5-7-9-47)49(31-41-14-22(15-42-31)23-16-44-46(2)19-23)18-21-10-24(33(35,36)37)12-25(11-21)34(38,39)40/h10-12,14-17,19,26-27H,4-9,13,18,20H2,1-3H3/t26?,27-/m0/s1
InChIKeyQDDGCFGYIOANNZ-GEVKEYJPSA-N
MW717.72 g/mol
LogP6.55
Rot. Bonds9

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-piperidin-1-ylpyrimidine-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-piperidin-1-ylpyrimidine-5-carboxylate (PubChem CID 143813151) has the molecular formula C34H37F6N9O2 and a molecular weight of 717.72 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-piperidin-1-ylpyrimidine-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-piperidin-1-ylpyrimidine-5-carboxylate
PubChem CID143813151
Molecular FormulaC34H37F6N9O2
Molecular Weight717.72 g/mol
Exact Mass717.30
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-piperidin-1-ylpyrimidine-5-carboxylate
SMILESCCC1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(N2CCCCC2)ncc1C(=O)OC
InChIInChI=1S/C34H37F6N9O2/c1-4-26-13-27(20-48(26)29-28(30(50)51-3)17-43-32(45-29)47-8-6-5-7-9-47)49(31-41-14-22(15-42-31)23-16-44-46(2)19-23)18-21-10-24(33(35,36)37)12-25(11-21)34(38,39)40/h10-12,14-17,19,26-27H,4-9,13,18,20H2,1-3H3/t26?,27-/m0/s1
InChIKeyQDDGCFGYIOANNZ-GEVKEYJPSA-N
XLogP6.55
TPSA105.40 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.72
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-piperidin-1-ylpyrimidine-5-carboxylate with MolForge

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Related Compounds

1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid
CID 42633530
methyl 2-[(2R)-4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 59191470
methyl 2-[(R)-4-(6-benzyl-4,5-dimethyl-pyridazin-3-yl)-2-methyl-piperazin-1-yl]-4-trifluoromethyl-pyrimidine-5-carboxylate
CID 59191593
1-[4-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperazin-1-yl]ethanone
CID 59614337
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 59614339
1-{4-[(2R,4S)-4-((3,5-bis-trifluoromethyl-benzyl)-{5-[1-(tetrahydro-pyran-2-yl)-1H-pyrazol-4-yl]-pyrimidin-2-yl}amino)-2-ethyl-pyrrolidin-1-yl]-5-chloro-pyrimidin-2-yl}-piperidine-4-carboxylic acid ethyl ester
CID 59614350
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
4-((2R,4S)-4-{(3,5-bis-trifluoromethyl-benzyl)-[5-(1-methyl-1H-pyrazol-4-yl)-pyrimidin-2-yl]-amino}-2-ethyl-pyrrolidin-1-yl)-2-piperidin-1-yl-pyrimidine-5-carboxylic acid methyl ester
CID 59614359
methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate
CID 59614378
4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-chloro-N,N-dimethylpyrimidine-5-carboxamide
CID 59614402
4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)-N,N-dimethylpyrimidine-5-carboxamide
CID 59614407
[4-((2R,4S)-4-{(3,5-bis-trifluoromethyl-benzyl)-[5-(1-methyl-1H-pyrazol-4-yl)-pyrimidin-2-yl]-amino}-2-ethyl-pyrrolidin-1-yl)-2-piperidin-1-yl-pyrimidin-5-yl]-methanol
CID 59614410

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-piperidin-1-ylpyrimidine-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-piperidin-1-ylpyrimidine-5-carboxylate (CID 143813151) 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-piperidin-1-ylpyrimidine-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-piperidin-1-ylpyrimidine-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-piperidin-1-ylpyrimidine-5-carboxylate is CCC1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(N2CCCCC2)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-piperidin-1-ylpyrimidine-5-carboxylate?
The InChIKey is QDDGCFGYIOANNZ-GEVKEYJPSA-N. The full InChI is InChI=1S/C34H37F6N9O2/c1-4-26-13-27(20-48(26)29-28(30(50)51-3)17-43-32(45-29)47-8-6-5-7-9-47)49(31-41-14-22(15-42-31)23-16-44-46(2)19-23)18-21-10-24(33(35,36)37)12-25(11-21)34(38,39)40/h10-12,14-17,19,26-27H,4-9,13,18,20H2,1-3H3/t26?,27-/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-piperidin-1-ylpyrimidine-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-piperidin-1-ylpyrimidine-5-carboxylate has a molecular weight of 717.72 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 11 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-piperidin-1-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 143813151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).