6-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide

C23H16ClF5N4O3 — CID 169319488

IUPAC6-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide
SMILESCOc1cc(F)c([C@@H]2CN(c3ncccc3C(F)(F)F)C(=O)[C@H]2NC(=O)c2ccc(Cl)nc2)c(F)c1
InChIInChI=1S/C23H16ClF5N4O3/c1-36-12-7-15(25)18(16(26)8-12)13-10-33(20-14(23(27,28)29)3-2-6-30-20)22(35)19(13)32-21(34)11-4-5-17(24)31-9-11/h2-9,13,19H,10H2,1H3,(H,32,34)/t13-,19-/m0/s1
InChIKeyKOXJRHWLZNFWEW-DJJJIMSYSA-N
MW526.85 g/mol
LogP4.36
Rot. Bonds5

About 6-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide

6-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 169319488) has the molecular formula C23H16ClF5N4O3 and a molecular weight of 526.85 g/mol. Its IUPAC name is 6-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide
PubChem CID169319488
Molecular FormulaC23H16ClF5N4O3
Molecular Weight526.85 g/mol
Exact Mass526.08
IUPAC Name6-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide
SMILESCOc1cc(F)c([C@@H]2CN(c3ncccc3C(F)(F)F)C(=O)[C@H]2NC(=O)c2ccc(Cl)nc2)c(F)c1
InChIInChI=1S/C23H16ClF5N4O3/c1-36-12-7-15(25)18(16(26)8-12)13-10-33(20-14(23(27,28)29)3-2-6-30-20)22(35)19(13)32-21(34)11-4-5-17(24)31-9-11/h2-9,13,19H,10H2,1H3,(H,32,34)/t13-,19-/m0/s1
InChIKeyKOXJRHWLZNFWEW-DJJJIMSYSA-N
XLogP4.36
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.85
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide (CID 169319488) is 6-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide is COc1cc(F)c([C@@H]2CN(c3ncccc3C(F)(F)F)C(=O)[C@H]2NC(=O)c2ccc(Cl)nc2)c(F)c1.
What is the InChIKey of 6-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The InChIKey is KOXJRHWLZNFWEW-DJJJIMSYSA-N. The full InChI is InChI=1S/C23H16ClF5N4O3/c1-36-12-7-15(25)18(16(26)8-12)13-10-33(20-14(23(27,28)29)3-2-6-30-20)22(35)19(13)32-21(34)11-4-5-17(24)31-9-11/h2-9,13,19H,10H2,1H3,(H,32,34)/t13-,19-/m0/s1.
What are the key properties of 6-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
6-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 526.85 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 169319488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).