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

C25H26ClFN6O2 — CID 59168317

IUPAC5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESC[C@@H]1CCCN1c1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(C(=O)O)cc3Cl)CC2)n1
InChIInChI=1S/C25H26ClFN6O2/c1-16-3-2-8-33(16)25-29-21(17-4-6-19(27)7-5-17)14-22(30-25)31-9-11-32(12-10-31)23-20(26)13-18(15-28-23)24(34)35/h4-7,13-16H,2-3,8-12H2,1H3,(H,34,35)/t16-/m1/s1
InChIKeyWDJFVXYQEDKAQG-MRXNPFEDSA-N
MW496.97 g/mol
LogP4.34
Rot. Bonds5

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

5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 59168317) has the molecular formula C25H26ClFN6O2 and a molecular weight of 496.97 g/mol. Its IUPAC name is 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID59168317
Molecular FormulaC25H26ClFN6O2
Molecular Weight496.97 g/mol
Exact Mass496.18
IUPAC Name5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESC[C@@H]1CCCN1c1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(C(=O)O)cc3Cl)CC2)n1
InChIInChI=1S/C25H26ClFN6O2/c1-16-3-2-8-33(16)25-29-21(17-4-6-19(27)7-5-17)14-22(30-25)31-9-11-32(12-10-31)23-20(26)13-18(15-28-23)24(34)35/h4-7,13-16H,2-3,8-12H2,1H3,(H,34,35)/t16-/m1/s1
InChIKeyWDJFVXYQEDKAQG-MRXNPFEDSA-N
XLogP4.34
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-6-(2-(piperidin-1-yl)-4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)nicotinic acid
CID 52942548
5-chloro-6-(2-isopropyl-4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)nicotinic acid
CID 52941261
6-[4-[5-[3-[[(2-Aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-chloropyridine-3-carboxylic acid
CID 51036302
Methyl 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate
CID 58972807
US10273222, Example 39
CID 90407084
5-chloro-6-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}nicotinic acid
CID 70768504
5-chloro-6-(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)nicotinic acid
CID 72867799
MK-2295 free base
CID 11670376
Methyl (s)-5-chloro-6-(4-(1-(4-chloro-2-fluorobenzyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)nicotinate
CID 59772625
3-Pyridinecarboxylic acid, 4-[[2-(5-chloro-2-fluorophenyl)-7-[methyl(phenylmethyl)amino]pyrido[2,3-d]pyrimidin-4-yl]amino]-
CID 11856491
6-Chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 167509509
2-{4-[(3-Chlorophenyl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid
CID 45423396

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 59168317) is 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid is C[C@@H]1CCCN1c1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(C(=O)O)cc3Cl)CC2)n1.
What is the InChIKey of 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is WDJFVXYQEDKAQG-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26ClFN6O2/c1-16-3-2-8-33(16)25-29-21(17-4-6-19(27)7-5-17)14-22(30-25)31-9-11-32(12-10-31)23-20(26)13-18(15-28-23)24(34)35/h4-7,13-16H,2-3,8-12H2,1H3,(H,34,35)/t16-/m1/s1.
What are the key properties of 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 496.97 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59168317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).