1-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide

C29H36F3N5O3 — CID 169126969

IUPAC1-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cn(C2(C)CN(C(=O)C3CC3)C2)c(=O)cc1NC1CCN(C)CC1)c1cccc(C(F)F)c1F
InChIInChI=1S/C29H36F3N5O3/c1-17(20-5-4-6-21(25(20)30)26(31)32)33-27(39)22-14-37(29(2)15-36(16-29)28(40)18-7-8-18)24(38)13-23(22)34-19-9-11-35(3)12-10-19/h4-6,13-14,17-19,26,34H,7-12,15-16H2,1-3H3,(H,33,39)/t17-/m1/s1
InChIKeyVHNYMJQGTWMHJU-QGZVFWFLSA-N
MW559.63 g/mol
LogP3.89
Rot. Bonds8

About 1-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide

1-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide (PubChem CID 169126969) has the molecular formula C29H36F3N5O3 and a molecular weight of 559.63 g/mol. Its IUPAC name is 1-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide
PubChem CID169126969
Molecular FormulaC29H36F3N5O3
Molecular Weight559.63 g/mol
Exact Mass559.28
IUPAC Name1-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cn(C2(C)CN(C(=O)C3CC3)C2)c(=O)cc1NC1CCN(C)CC1)c1cccc(C(F)F)c1F
InChIInChI=1S/C29H36F3N5O3/c1-17(20-5-4-6-21(25(20)30)26(31)32)33-27(39)22-14-37(29(2)15-36(16-29)28(40)18-7-8-18)24(38)13-23(22)34-19-9-11-35(3)12-10-19/h4-6,13-14,17-19,26,34H,7-12,15-16H2,1-3H3,(H,33,39)/t17-/m1/s1
InChIKeyVHNYMJQGTWMHJU-QGZVFWFLSA-N
XLogP3.89
TPSA86.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.63
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide?
The IUPAC name of 1-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide (CID 169126969) is 1-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide is C[C@@H](NC(=O)c1cn(C2(C)CN(C(=O)C3CC3)C2)c(=O)cc1NC1CCN(C)CC1)c1cccc(C(F)F)c1F.
What is the InChIKey of 1-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide?
The InChIKey is VHNYMJQGTWMHJU-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H36F3N5O3/c1-17(20-5-4-6-21(25(20)30)26(31)32)33-27(39)22-14-37(29(2)15-36(16-29)28(40)18-7-8-18)24(38)13-23(22)34-19-9-11-35(3)12-10-19/h4-6,13-14,17-19,26,34H,7-12,15-16H2,1-3H3,(H,33,39)/t17-/m1/s1.
What are the key properties of 1-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide?
1-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide has a molecular weight of 559.63 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 169126969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).