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RVLWYXBBXLYKIM-UHFFFAOYSA-N

C30H20F4N6O2 — CID 118411479

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1ccc(-c2cnc(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c2)nc1
InChIInChI=1S/C30H20F4N6O2/c1-35-28(41)18-8-9-24(38-15-18)19-12-25(26(39-16-19)17-6-3-2-4-7-17)40-29(42)21-13-20(27-36-10-5-11-37-27)22(14-23(21)31)30(32,33)34/h2-16H,1H3,(H,35,41)(H,40,42)
InChIKeyRVLWYXBBXLYKIM-UHFFFAOYSA-N
MW572.52 g/mol
LogP6.04
Rot. Bonds6

About RVLWYXBBXLYKIM-UHFFFAOYSA-N

RVLWYXBBXLYKIM-UHFFFAOYSA-N (PubChem CID 118411479) has the molecular formula C30H20F4N6O2 and a molecular weight of 572.52 g/mol. Its IUPAC name is 6-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameRVLWYXBBXLYKIM-UHFFFAOYSA-N
PubChem CID118411479
Molecular FormulaC30H20F4N6O2
Molecular Weight572.52 g/mol
Exact Mass572.16
IUPAC Name6-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1ccc(-c2cnc(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c2)nc1
InChIInChI=1S/C30H20F4N6O2/c1-35-28(41)18-8-9-24(38-15-18)19-12-25(26(39-16-19)17-6-3-2-4-7-17)40-29(42)21-13-20(27-36-10-5-11-37-27)22(14-23(21)31)30(32,33)34/h2-16H,1H3,(H,35,41)(H,40,42)
InChIKeyRVLWYXBBXLYKIM-UHFFFAOYSA-N
XLogP6.04
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.52
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of RVLWYXBBXLYKIM-UHFFFAOYSA-N?
The IUPAC name of RVLWYXBBXLYKIM-UHFFFAOYSA-N (CID 118411479) is 6-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for RVLWYXBBXLYKIM-UHFFFAOYSA-N?
The canonical SMILES for RVLWYXBBXLYKIM-UHFFFAOYSA-N is CNC(=O)c1ccc(-c2cnc(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c2)nc1.
What is the InChIKey of RVLWYXBBXLYKIM-UHFFFAOYSA-N?
The InChIKey is RVLWYXBBXLYKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F4N6O2/c1-35-28(41)18-8-9-24(38-15-18)19-12-25(26(39-16-19)17-6-3-2-4-7-17)40-29(42)21-13-20(27-36-10-5-11-37-27)22(14-23(21)31)30(32,33)34/h2-16H,1H3,(H,35,41)(H,40,42).
What are the key properties of RVLWYXBBXLYKIM-UHFFFAOYSA-N?
RVLWYXBBXLYKIM-UHFFFAOYSA-N has a molecular weight of 572.52 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for RVLWYXBBXLYKIM-UHFFFAOYSA-N is sourced from PubChem (CID 118411479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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