4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid

C32H37F6N7O3 — CID 42634073

IUPAC4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)N(C)C1CCC(C(=O)O)CC1
InChIInChI=1S/C32H37F6N7O3/c1-4-25-12-27(18-45(25)30(48)43(3)26-7-5-20(6-8-26)28(46)47)44(29-39-13-21(14-40-29)22-15-41-42(2)17-22)16-19-9-23(31(33,34)35)11-24(10-19)32(36,37)38/h9-11,13-15,17,20,25-27H,4-8,12,16,18H2,1-3H3,(H,46,47)/t20?,25-,26?,27+/m1/s1
InChIKeyVRLHBEZYTRIUMQ-BYERQJKWSA-N
MW681.68 g/mol
LogP6.47
Rot. Bonds8

About 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid

4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 42634073) has the molecular formula C32H37F6N7O3 and a molecular weight of 681.68 g/mol. Its IUPAC name is 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid
PubChem CID42634073
Molecular FormulaC32H37F6N7O3
Molecular Weight681.68 g/mol
Exact Mass681.29
IUPAC Name4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)N(C)C1CCC(C(=O)O)CC1
InChIInChI=1S/C32H37F6N7O3/c1-4-25-12-27(18-45(25)30(48)43(3)26-7-5-20(6-8-26)28(46)47)44(29-39-13-21(14-40-29)22-15-41-42(2)17-22)16-19-9-23(31(33,34)35)11-24(10-19)32(36,37)38/h9-11,13-15,17,20,25-27H,4-8,12,16,18H2,1-3H3,(H,46,47)/t20?,25-,26?,27+/m1/s1
InChIKeyVRLHBEZYTRIUMQ-BYERQJKWSA-N
XLogP6.47
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.68
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid (CID 42634073) is 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)N(C)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is VRLHBEZYTRIUMQ-BYERQJKWSA-N. The full InChI is InChI=1S/C32H37F6N7O3/c1-4-25-12-27(18-45(25)30(48)43(3)26-7-5-20(6-8-26)28(46)47)44(29-39-13-21(14-40-29)22-15-41-42(2)17-22)16-19-9-23(31(33,34)35)11-24(10-19)32(36,37)38/h9-11,13-15,17,20,25-27H,4-8,12,16,18H2,1-3H3,(H,46,47)/t20?,25-,26?,27+/m1/s1.
What are the key properties of 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid?
4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 681.68 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 42634073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).