2-chloro-4-fluoro-N-[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide

C26H21ClFN5O3 — CID 126962819

IUPAC2-chloro-4-fluoro-N-[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide
SMILESO=C(Nc1cc(C(=O)N2CC[C@@H](O)C2)nn1-c1ccccc1)c1cc(-c2ccccn2)c(F)cc1Cl
InChIInChI=1S/C26H21ClFN5O3/c27-20-13-21(28)19(22-8-4-5-10-29-22)12-18(20)25(35)30-24-14-23(26(36)32-11-9-17(34)15-32)31-33(24)16-6-2-1-3-7-16/h1-8,10,12-14,17,34H,9,11,15H2,(H,30,35)/t17-/m1/s1
InChIKeyPTPBKURTJCVVJT-QGZVFWFLSA-N
MW505.94 g/mol
LogP4.19
Rot. Bonds5

About 2-chloro-4-fluoro-N-[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide

2-chloro-4-fluoro-N-[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide (PubChem CID 126962819) has the molecular formula C26H21ClFN5O3 and a molecular weight of 505.94 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide
PubChem CID126962819
Molecular FormulaC26H21ClFN5O3
Molecular Weight505.94 g/mol
Exact Mass505.13
IUPAC Name2-chloro-4-fluoro-N-[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide
SMILESO=C(Nc1cc(C(=O)N2CC[C@@H](O)C2)nn1-c1ccccc1)c1cc(-c2ccccn2)c(F)cc1Cl
InChIInChI=1S/C26H21ClFN5O3/c27-20-13-21(28)19(22-8-4-5-10-29-22)12-18(20)25(35)30-24-14-23(26(36)32-11-9-17(34)15-32)31-33(24)16-6-2-1-3-7-16/h1-8,10,12-14,17,34H,9,11,15H2,(H,30,35)/t17-/m1/s1
InChIKeyPTPBKURTJCVVJT-QGZVFWFLSA-N
XLogP4.19
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.94
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide (CID 126962819) is 2-chloro-4-fluoro-N-[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide is O=C(Nc1cc(C(=O)N2CC[C@@H](O)C2)nn1-c1ccccc1)c1cc(-c2ccccn2)c(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide?
The InChIKey is PTPBKURTJCVVJT-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H21ClFN5O3/c27-20-13-21(28)19(22-8-4-5-10-29-22)12-18(20)25(35)30-24-14-23(26(36)32-11-9-17(34)15-32)31-33(24)16-6-2-1-3-7-16/h1-8,10,12-14,17,34H,9,11,15H2,(H,30,35)/t17-/m1/s1.
What are the key properties of 2-chloro-4-fluoro-N-[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide?
2-chloro-4-fluoro-N-[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide has a molecular weight of 505.94 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide is sourced from PubChem (CID 126962819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).