4-[4-[2-chloro-5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide

C27H23ClFN5O2 — CID 168929637

IUPAC4-[4-[2-chloro-5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(-c2cc(-c3cc(NC(=O)c4ccnc(C(C)(C)F)c4)ccc3Cl)ccn2)ccn1
InChIInChI=1S/C27H23ClFN5O2/c1-27(2,29)24-14-18(8-11-33-24)25(35)34-19-4-5-21(28)20(15-19)16-6-9-31-22(12-16)17-7-10-32-23(13-17)26(36)30-3/h4-15H,1-3H3,(H,30,36)(H,34,35)
InChIKeyNUXLYABWGDYIPY-UHFFFAOYSA-N
MW503.97 g/mol
LogP5.68
Rot. Bonds6

About 4-[4-[2-chloro-5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide

4-[4-[2-chloro-5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide (PubChem CID 168929637) has the molecular formula C27H23ClFN5O2 and a molecular weight of 503.97 g/mol. Its IUPAC name is 4-[4-[2-chloro-5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[2-chloro-5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide
PubChem CID168929637
Molecular FormulaC27H23ClFN5O2
Molecular Weight503.97 g/mol
Exact Mass503.15
IUPAC Name4-[4-[2-chloro-5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(-c2cc(-c3cc(NC(=O)c4ccnc(C(C)(C)F)c4)ccc3Cl)ccn2)ccn1
InChIInChI=1S/C27H23ClFN5O2/c1-27(2,29)24-14-18(8-11-33-24)25(35)34-19-4-5-21(28)20(15-19)16-6-9-31-22(12-16)17-7-10-32-23(13-17)26(36)30-3/h4-15H,1-3H3,(H,30,36)(H,34,35)
InChIKeyNUXLYABWGDYIPY-UHFFFAOYSA-N
XLogP5.68
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.97
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-chloro-5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[2-chloro-5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide (CID 168929637) is 4-[4-[2-chloro-5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[2-chloro-5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[2-chloro-5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(-c2cc(-c3cc(NC(=O)c4ccnc(C(C)(C)F)c4)ccc3Cl)ccn2)ccn1.
What is the InChIKey of 4-[4-[2-chloro-5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide?
The InChIKey is NUXLYABWGDYIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN5O2/c1-27(2,29)24-14-18(8-11-33-24)25(35)34-19-4-5-21(28)20(15-19)16-6-9-31-22(12-16)17-7-10-32-23(13-17)26(36)30-3/h4-15H,1-3H3,(H,30,36)(H,34,35).
What are the key properties of 4-[4-[2-chloro-5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide?
4-[4-[2-chloro-5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide has a molecular weight of 503.97 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-chloro-5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 168929637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).