2-chloro-4-fluoro-N-[3-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide

C28H25ClFN5O4 — CID 126962866

IUPAC2-chloro-4-fluoro-N-[3-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide
SMILESO=C(Nc1cc(C(=O)N2CCC(O)(CO)CC2)nn1-c1ccccc1)c1cc(-c2ccccn2)c(F)cc1Cl
InChIInChI=1S/C28H25ClFN5O4/c29-21-15-22(30)20(23-8-4-5-11-31-23)14-19(21)26(37)32-25-16-24(33-35(25)18-6-2-1-3-7-18)27(38)34-12-9-28(39,17-36)10-13-34/h1-8,11,14-16,36,39H,9-10,12-13,17H2,(H,32,37)
InChIKeyVFSUTQZNZCRAFA-UHFFFAOYSA-N
MW549.99 g/mol
LogP3.94
Rot. Bonds6

About 2-chloro-4-fluoro-N-[3-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide

2-chloro-4-fluoro-N-[3-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide (PubChem CID 126962866) has the molecular formula C28H25ClFN5O4 and a molecular weight of 549.99 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[3-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[3-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide
PubChem CID126962866
Molecular FormulaC28H25ClFN5O4
Molecular Weight549.99 g/mol
Exact Mass549.16
IUPAC Name2-chloro-4-fluoro-N-[3-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide
SMILESO=C(Nc1cc(C(=O)N2CCC(O)(CO)CC2)nn1-c1ccccc1)c1cc(-c2ccccn2)c(F)cc1Cl
InChIInChI=1S/C28H25ClFN5O4/c29-21-15-22(30)20(23-8-4-5-11-31-23)14-19(21)26(37)32-25-16-24(33-35(25)18-6-2-1-3-7-18)27(38)34-12-9-28(39,17-36)10-13-34/h1-8,11,14-16,36,39H,9-10,12-13,17H2,(H,32,37)
InChIKeyVFSUTQZNZCRAFA-UHFFFAOYSA-N
XLogP3.94
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.99
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[3-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[3-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide (CID 126962866) is 2-chloro-4-fluoro-N-[3-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[3-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[3-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide is O=C(Nc1cc(C(=O)N2CCC(O)(CO)CC2)nn1-c1ccccc1)c1cc(-c2ccccn2)c(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-[3-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide?
The InChIKey is VFSUTQZNZCRAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5O4/c29-21-15-22(30)20(23-8-4-5-11-31-23)14-19(21)26(37)32-25-16-24(33-35(25)18-6-2-1-3-7-18)27(38)34-12-9-28(39,17-36)10-13-34/h1-8,11,14-16,36,39H,9-10,12-13,17H2,(H,32,37).
What are the key properties of 2-chloro-4-fluoro-N-[3-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide?
2-chloro-4-fluoro-N-[3-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide has a molecular weight of 549.99 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[3-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide is sourced from PubChem (CID 126962866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).