6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid

C26H26F4N6O2 — CID 59168240

IUPAC6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESC[C@@H]1CCCN1c1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(C(=O)O)cc3C(F)(F)F)CC2)n1
InChIInChI=1S/C26H26F4N6O2/c1-16-3-2-8-36(16)25-32-21(17-4-6-19(27)7-5-17)14-22(33-25)34-9-11-35(12-10-34)23-20(26(28,29)30)13-18(15-31-23)24(37)38/h4-7,13-16H,2-3,8-12H2,1H3,(H,37,38)/t16-/m1/s1
InChIKeyCMBDBQVDWFIIDL-MRXNPFEDSA-N
MW530.53 g/mol
LogP4.71
Rot. Bonds5

About 6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid

6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 59168240) has the molecular formula C26H26F4N6O2 and a molecular weight of 530.53 g/mol. Its IUPAC name is 6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID59168240
Molecular FormulaC26H26F4N6O2
Molecular Weight530.53 g/mol
Exact Mass530.21
IUPAC Name6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESC[C@@H]1CCCN1c1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(C(=O)O)cc3C(F)(F)F)CC2)n1
InChIInChI=1S/C26H26F4N6O2/c1-16-3-2-8-36(16)25-32-21(17-4-6-19(27)7-5-17)14-22(33-25)34-9-11-35(12-10-34)23-20(26(28,29)30)13-18(15-31-23)24(37)38/h4-7,13-16H,2-3,8-12H2,1H3,(H,37,38)/t16-/m1/s1
InChIKeyCMBDBQVDWFIIDL-MRXNPFEDSA-N
XLogP4.71
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 59168240) is 6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid is C[C@@H]1CCCN1c1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(C(=O)O)cc3C(F)(F)F)CC2)n1.
What is the InChIKey of 6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is CMBDBQVDWFIIDL-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H26F4N6O2/c1-16-3-2-8-36(16)25-32-21(17-4-6-19(27)7-5-17)14-22(33-25)34-9-11-35(12-10-34)23-20(26(28,29)30)13-18(15-31-23)24(37)38/h4-7,13-16H,2-3,8-12H2,1H3,(H,37,38)/t16-/m1/s1.
What are the key properties of 6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 530.53 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 59168240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).