1-[2-(difluoromethyl)-4-pyridinyl]-3-[5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,6-naphthyridin-3-yl]-6-methyl-3-pyridinyl]-1-methylurea

C31H29F2N7O2 — CID 167511736

IUPAC1-[2-(difluoromethyl)-4-pyridinyl]-3-[5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,6-naphthyridin-3-yl]-6-methyl-3-pyridinyl]-1-methylurea
SMILESCOc1ccc(CN(C)c2cc3ncc(-c4cc(NC(=O)N(C)c5ccnc(C(F)F)c5)cnc4C)cc3cn2)cc1
InChIInChI=1S/C31H29F2N7O2/c1-19-26(12-23(17-35-19)38-31(41)40(3)24-9-10-34-28(13-24)30(32)33)21-11-22-16-37-29(14-27(22)36-15-21)39(2)18-20-5-7-25(42-4)8-6-20/h5-17,30H,18H2,1-4H3,(H,38,41)
InChIKeyCOFGAWYJLYJGLV-UHFFFAOYSA-N
MW569.62 g/mol
LogP6.65
Rot. Bonds8

About 1-[2-(difluoromethyl)-4-pyridinyl]-3-[5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,6-naphthyridin-3-yl]-6-methyl-3-pyridinyl]-1-methylurea

1-[2-(difluoromethyl)-4-pyridinyl]-3-[5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,6-naphthyridin-3-yl]-6-methyl-3-pyridinyl]-1-methylurea (PubChem CID 167511736) has the molecular formula C31H29F2N7O2 and a molecular weight of 569.62 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-4-pyridinyl]-3-[5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,6-naphthyridin-3-yl]-6-methyl-3-pyridinyl]-1-methylurea.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-4-pyridinyl]-3-[5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,6-naphthyridin-3-yl]-6-methyl-3-pyridinyl]-1-methylurea
PubChem CID167511736
Molecular FormulaC31H29F2N7O2
Molecular Weight569.62 g/mol
Exact Mass569.24
IUPAC Name1-[2-(difluoromethyl)-4-pyridinyl]-3-[5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,6-naphthyridin-3-yl]-6-methyl-3-pyridinyl]-1-methylurea
SMILESCOc1ccc(CN(C)c2cc3ncc(-c4cc(NC(=O)N(C)c5ccnc(C(F)F)c5)cnc4C)cc3cn2)cc1
InChIInChI=1S/C31H29F2N7O2/c1-19-26(12-23(17-35-19)38-31(41)40(3)24-9-10-34-28(13-24)30(32)33)21-11-22-16-37-29(14-27(22)36-15-21)39(2)18-20-5-7-25(42-4)8-6-20/h5-17,30H,18H2,1-4H3,(H,38,41)
InChIKeyCOFGAWYJLYJGLV-UHFFFAOYSA-N
XLogP6.65
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-4-pyridinyl]-3-[5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,6-naphthyridin-3-yl]-6-methyl-3-pyridinyl]-1-methylurea?
The IUPAC name of 1-[2-(difluoromethyl)-4-pyridinyl]-3-[5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,6-naphthyridin-3-yl]-6-methyl-3-pyridinyl]-1-methylurea (CID 167511736) is 1-[2-(difluoromethyl)-4-pyridinyl]-3-[5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,6-naphthyridin-3-yl]-6-methyl-3-pyridinyl]-1-methylurea.
What is the SMILES notation for 1-[2-(difluoromethyl)-4-pyridinyl]-3-[5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,6-naphthyridin-3-yl]-6-methyl-3-pyridinyl]-1-methylurea?
The canonical SMILES for 1-[2-(difluoromethyl)-4-pyridinyl]-3-[5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,6-naphthyridin-3-yl]-6-methyl-3-pyridinyl]-1-methylurea is COc1ccc(CN(C)c2cc3ncc(-c4cc(NC(=O)N(C)c5ccnc(C(F)F)c5)cnc4C)cc3cn2)cc1.
What is the InChIKey of 1-[2-(difluoromethyl)-4-pyridinyl]-3-[5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,6-naphthyridin-3-yl]-6-methyl-3-pyridinyl]-1-methylurea?
The InChIKey is COFGAWYJLYJGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N7O2/c1-19-26(12-23(17-35-19)38-31(41)40(3)24-9-10-34-28(13-24)30(32)33)21-11-22-16-37-29(14-27(22)36-15-21)39(2)18-20-5-7-25(42-4)8-6-20/h5-17,30H,18H2,1-4H3,(H,38,41).
What are the key properties of 1-[2-(difluoromethyl)-4-pyridinyl]-3-[5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,6-naphthyridin-3-yl]-6-methyl-3-pyridinyl]-1-methylurea?
1-[2-(difluoromethyl)-4-pyridinyl]-3-[5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,6-naphthyridin-3-yl]-6-methyl-3-pyridinyl]-1-methylurea has a molecular weight of 569.62 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-4-pyridinyl]-3-[5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,6-naphthyridin-3-yl]-6-methyl-3-pyridinyl]-1-methylurea is sourced from PubChem (CID 167511736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).