4-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid

C25H21ClFN5O2 — CID 142716918

IUPAC4-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2cc(-c3cncc(-c4ccnc(-c5cc(Cl)ccc5F)c4)c3)cn2)CC1
InChIInChI=1S/C25H21ClFN5O2/c26-20-1-2-23(27)22(11-20)24-10-16(3-6-29-24)17-9-18(13-28-12-17)19-14-30-32(15-19)21-4-7-31(8-5-21)25(33)34/h1-3,6,9-15,21H,4-5,7-8H2,(H,33,34)
InChIKeyQMTWTZZWYJPNDM-UHFFFAOYSA-N
MW477.93 g/mol
LogP5.78
Rot. Bonds4

About 4-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid

4-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 142716918) has the molecular formula C25H21ClFN5O2 and a molecular weight of 477.93 g/mol. Its IUPAC name is 4-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID142716918
Molecular FormulaC25H21ClFN5O2
Molecular Weight477.93 g/mol
Exact Mass477.14
IUPAC Name4-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2cc(-c3cncc(-c4ccnc(-c5cc(Cl)ccc5F)c4)c3)cn2)CC1
InChIInChI=1S/C25H21ClFN5O2/c26-20-1-2-23(27)22(11-20)24-10-16(3-6-29-24)17-9-18(13-28-12-17)19-14-30-32(15-19)21-4-7-31(8-5-21)25(33)34/h1-3,6,9-15,21H,4-5,7-8H2,(H,33,34)
InChIKeyQMTWTZZWYJPNDM-UHFFFAOYSA-N
XLogP5.78
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.93
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid (CID 142716918) is 4-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(n2cc(-c3cncc(-c4ccnc(-c5cc(Cl)ccc5F)c4)c3)cn2)CC1.
What is the InChIKey of 4-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is QMTWTZZWYJPNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O2/c26-20-1-2-23(27)22(11-20)24-10-16(3-6-29-24)17-9-18(13-28-12-17)19-14-30-32(15-19)21-4-7-31(8-5-21)25(33)34/h1-3,6,9-15,21H,4-5,7-8H2,(H,33,34).
What are the key properties of 4-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
4-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 477.93 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 142716918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).