N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoroazetidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide

C26H25Cl2F2N5O4 — CID 135180124

IUPACN-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoroazetidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(N3CC(F)(F)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C26H25Cl2F2N5O4/c1-4-21(36)33-17-10-39-9-16(17)32-20-6-14-13(8-31-20)5-15(34-25(14)35-11-26(29,30)12-35)22-23(27)18(37-2)7-19(38-3)24(22)28/h4-8,16-17H,1,9-12H2,2-3H3,(H,31,32)(H,33,36)/t16-,17+/m1/s1
InChIKeyVTMORQYJFHQGMG-SJORKVTESA-N
MW580.42 g/mol
LogP4.56
Rot. Bonds8

About N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoroazetidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoroazetidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 135180124) has the molecular formula C26H25Cl2F2N5O4 and a molecular weight of 580.42 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoroazetidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoroazetidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
PubChem CID135180124
Molecular FormulaC26H25Cl2F2N5O4
Molecular Weight580.42 g/mol
Exact Mass579.13
IUPAC NameN-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoroazetidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(N3CC(F)(F)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C26H25Cl2F2N5O4/c1-4-21(36)33-17-10-39-9-16(17)32-20-6-14-13(8-31-20)5-15(34-25(14)35-11-26(29,30)12-35)22-23(27)18(37-2)7-19(38-3)24(22)28/h4-8,16-17H,1,9-12H2,2-3H3,(H,31,32)(H,33,36)/t16-,17+/m1/s1
InChIKeyVTMORQYJFHQGMG-SJORKVTESA-N
XLogP4.56
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.42
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoroazetidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoroazetidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide (CID 135180124) is N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoroazetidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoroazetidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoroazetidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(N3CC(F)(F)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.
What is the InChIKey of N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoroazetidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?
The InChIKey is VTMORQYJFHQGMG-SJORKVTESA-N. The full InChI is InChI=1S/C26H25Cl2F2N5O4/c1-4-21(36)33-17-10-39-9-16(17)32-20-6-14-13(8-31-20)5-15(34-25(14)35-11-26(29,30)12-35)22-23(27)18(37-2)7-19(38-3)24(22)28/h4-8,16-17H,1,9-12H2,2-3H3,(H,31,32)(H,33,36)/t16-,17+/m1/s1.
What are the key properties of N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoroazetidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?
N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoroazetidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 580.42 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3,3-difluoroazetidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 135180124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).