1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid

C32H32ClF6N9O2 — CID 59614344

IUPAC1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-n3ccnc3)cn2)CN1c1nc(N2CCC(C(=O)O)CC2)ncc1Cl
InChIInChI=1S/C32H32ClF6N9O2/c1-2-23-12-24(17-47(23)27-26(33)15-43-30(44-27)45-6-3-20(4-7-45)28(49)50)48(29-41-13-25(14-42-29)46-8-5-40-18-46)16-19-9-21(31(34,35)36)11-22(10-19)32(37,38)39/h5,8-11,13-15,18,20,23-24H,2-4,6-7,12,16-17H2,1H3,(H,49,50)/t23-,24+/m1/s1
InChIKeyJLXMKQBAGXCMSS-RPWUZVMVSA-N
MW724.11 g/mol
LogP6.51
Rot. Bonds9

About 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid

1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 59614344) has the molecular formula C32H32ClF6N9O2 and a molecular weight of 724.11 g/mol. Its IUPAC name is 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID59614344
Molecular FormulaC32H32ClF6N9O2
Molecular Weight724.11 g/mol
Exact Mass723.23
IUPAC Name1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-n3ccnc3)cn2)CN1c1nc(N2CCC(C(=O)O)CC2)ncc1Cl
InChIInChI=1S/C32H32ClF6N9O2/c1-2-23-12-24(17-47(23)27-26(33)15-43-30(44-27)45-6-3-20(4-7-45)28(49)50)48(29-41-13-25(14-42-29)46-8-5-40-18-46)16-19-9-21(31(34,35)36)11-22(10-19)32(37,38)39/h5,8-11,13-15,18,20,23-24H,2-4,6-7,12,16-17H2,1H3,(H,49,50)/t23-,24+/m1/s1
InChIKeyJLXMKQBAGXCMSS-RPWUZVMVSA-N
XLogP6.51
TPSA116.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.11
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid (CID 59614344) is 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-n3ccnc3)cn2)CN1c1nc(N2CCC(C(=O)O)CC2)ncc1Cl.
What is the InChIKey of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is JLXMKQBAGXCMSS-RPWUZVMVSA-N. The full InChI is InChI=1S/C32H32ClF6N9O2/c1-2-23-12-24(17-47(23)27-26(33)15-43-30(44-27)45-6-3-20(4-7-45)28(49)50)48(29-41-13-25(14-42-29)46-8-5-40-18-46)16-19-9-21(31(34,35)36)11-22(10-19)32(37,38)39/h5,8-11,13-15,18,20,23-24H,2-4,6-7,12,16-17H2,1H3,(H,49,50)/t23-,24+/m1/s1.
What are the key properties of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 724.11 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 59614344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).