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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US20230348424, Example 248
CID 169126682
US20230348424, Example 131
CID 169126687
US20230348424, Example 89
CID 169126691
US20230348424, Example 73
CID 169126693
US20230348424, Example 63
CID 169126701
US20230348424, Example 242
CID 169126702
US20230348424, Example 136
CID 169126705
US20230348424, Example 61
CID 169126706
US20230348424, Example 271
CID 169126713
US20230348424, Example 277
CID 169126717
US20230348424, Example 80
CID 169126725
US20230348424, Example 75
CID 169126728

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).