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

C30H32F6N6O3 — CID 134575035

IUPAC(1R)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-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)C1CCC[C@H]1C(=O)O
InChIInChI=1S/C30H32F6N6O3/c1-3-22-10-23(16-41(22)26(43)24-5-4-6-25(24)27(44)45)42(28-37-11-18(12-38-28)19-13-39-40(2)15-19)14-17-7-20(29(31,32)33)9-21(8-17)30(34,35)36/h7-9,11-13,15,22-25H,3-6,10,14,16H2,1-2H3,(H,44,45)/t22-,23+,24?,25-/m1/s1
InChIKeySSYOZUZJLJHZQA-DVMHTGGUSA-N
MW638.61 g/mol
LogP5.80
Rot. Bonds8

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

(1R)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid (PubChem CID 134575035) has the molecular formula C30H32F6N6O3 and a molecular weight of 638.61 g/mol. Its IUPAC name is (1R)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid
PubChem CID134575035
Molecular FormulaC30H32F6N6O3
Molecular Weight638.61 g/mol
Exact Mass638.24
IUPAC Name(1R)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-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)C1CCC[C@H]1C(=O)O
InChIInChI=1S/C30H32F6N6O3/c1-3-22-10-23(16-41(22)26(43)24-5-4-6-25(24)27(44)45)42(28-37-11-18(12-38-28)19-13-39-40(2)15-19)14-17-7-20(29(31,32)33)9-21(8-17)30(34,35)36/h7-9,11-13,15,22-25H,3-6,10,14,16H2,1-2H3,(H,44,45)/t22-,23+,24?,25-/m1/s1
InChIKeySSYOZUZJLJHZQA-DVMHTGGUSA-N
XLogP5.80
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.61
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid?
The IUPAC name of (1R)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid (CID 134575035) is (1R)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-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)C1CCC[C@H]1C(=O)O.
What is the InChIKey of (1R)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid?
The InChIKey is SSYOZUZJLJHZQA-DVMHTGGUSA-N. The full InChI is InChI=1S/C30H32F6N6O3/c1-3-22-10-23(16-41(22)26(43)24-5-4-6-25(24)27(44)45)42(28-37-11-18(12-38-28)19-13-39-40(2)15-19)14-17-7-20(29(31,32)33)9-21(8-17)30(34,35)36/h7-9,11-13,15,22-25H,3-6,10,14,16H2,1-2H3,(H,44,45)/t22-,23+,24?,25-/m1/s1.
What are the key properties of (1R)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid?
(1R)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid has a molecular weight of 638.61 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 134575035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).