5-[2-(3-chloro-4-fluoroanilino)-4-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid

C21H18ClF2N5O2 — CID 59353630

IUPAC5-[2-(3-chloro-4-fluoroanilino)-4-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCC(F)CC2)c1
InChIInChI=1S/C21H18ClF2N5O2/c22-17-8-15(1-2-18(17)24)27-21-26-11-16(12-7-13(20(30)31)10-25-9-12)19(28-21)29-5-3-14(23)4-6-29/h1-2,7-11,14H,3-6H2,(H,30,31)(H,26,27,28)
InChIKeyCUCNHMMONOERAD-UHFFFAOYSA-N
MW445.86 g/mol
LogP4.71
Rot. Bonds5

About 5-[2-(3-chloro-4-fluoroanilino)-4-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid

5-[2-(3-chloro-4-fluoroanilino)-4-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353630) has the molecular formula C21H18ClF2N5O2 and a molecular weight of 445.86 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluoroanilino)-4-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59353630
Molecular FormulaC21H18ClF2N5O2
Molecular Weight445.86 g/mol
Exact Mass445.11
IUPAC Name5-[2-(3-chloro-4-fluoroanilino)-4-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCC(F)CC2)c1
InChIInChI=1S/C21H18ClF2N5O2/c22-17-8-15(1-2-18(17)24)27-21-26-11-16(12-7-13(20(30)31)10-25-9-12)19(28-21)29-5-3-14(23)4-6-29/h1-2,7-11,14H,3-6H2,(H,30,31)(H,26,27,28)
InChIKeyCUCNHMMONOERAD-UHFFFAOYSA-N
XLogP4.71
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.86
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353630) is 5-[2-(3-chloro-4-fluoroanilino)-4-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCC(F)CC2)c1.
What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is CUCNHMMONOERAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N5O2/c22-17-8-15(1-2-18(17)24)27-21-26-11-16(12-7-13(20(30)31)10-25-9-12)19(28-21)29-5-3-14(23)4-6-29/h1-2,7-11,14H,3-6H2,(H,30,31)(H,26,27,28).
What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-chloro-4-fluoroanilino)-4-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 445.86 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-fluoroanilino)-4-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).