N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2,2,2-trifluoroethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide

C26H26Cl2F3N5O4 — CID 135179861

IUPACN-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2,2,2-trifluoroethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCOC[C@H]1Nc1cc2c(NCC(F)(F)F)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C26H26Cl2F3N5O4/c1-4-21(37)35-15-5-6-40-11-17(15)34-20-8-14-13(10-32-20)7-16(36-25(14)33-12-26(29,30)31)22-23(27)18(38-2)9-19(39-3)24(22)28/h4,7-10,15,17H,1,5-6,11-12H2,2-3H3,(H,32,34)(H,33,36)(H,35,37)/t15-,17+/m0/s1
InChIKeyLFEJFGIYTFRRPZ-DOTOQJQBSA-N
MW600.43 g/mol
LogP5.47
Rot. Bonds9

About N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2,2,2-trifluoroethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide

N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2,2,2-trifluoroethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide (PubChem CID 135179861) has the molecular formula C26H26Cl2F3N5O4 and a molecular weight of 600.43 g/mol. Its IUPAC name is N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2,2,2-trifluoroethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2,2,2-trifluoroethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide
PubChem CID135179861
Molecular FormulaC26H26Cl2F3N5O4
Molecular Weight600.43 g/mol
Exact Mass599.13
IUPAC NameN-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2,2,2-trifluoroethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCOC[C@H]1Nc1cc2c(NCC(F)(F)F)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C26H26Cl2F3N5O4/c1-4-21(37)35-15-5-6-40-11-17(15)34-20-8-14-13(10-32-20)7-16(36-25(14)33-12-26(29,30)31)22-23(27)18(38-2)9-19(39-3)24(22)28/h4,7-10,15,17H,1,5-6,11-12H2,2-3H3,(H,32,34)(H,33,36)(H,35,37)/t15-,17+/m0/s1
InChIKeyLFEJFGIYTFRRPZ-DOTOQJQBSA-N
XLogP5.47
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.43
LogP ≤ 55.47
H-Bond Donors ≤ 53
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-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2,2,2-trifluoroethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide?
The IUPAC name of N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2,2,2-trifluoroethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide (CID 135179861) is N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2,2,2-trifluoroethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide.
What is the SMILES notation for N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2,2,2-trifluoroethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide?
The canonical SMILES for N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2,2,2-trifluoroethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCOC[C@H]1Nc1cc2c(NCC(F)(F)F)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.
What is the InChIKey of N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2,2,2-trifluoroethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide?
The InChIKey is LFEJFGIYTFRRPZ-DOTOQJQBSA-N. The full InChI is InChI=1S/C26H26Cl2F3N5O4/c1-4-21(37)35-15-5-6-40-11-17(15)34-20-8-14-13(10-32-20)7-16(36-25(14)33-12-26(29,30)31)22-23(27)18(38-2)9-19(39-3)24(22)28/h4,7-10,15,17H,1,5-6,11-12H2,2-3H3,(H,32,34)(H,33,36)(H,35,37)/t15-,17+/m0/s1.
What are the key properties of N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2,2,2-trifluoroethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide?
N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2,2,2-trifluoroethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide has a molecular weight of 600.43 g/mol, XLogP of 5.47, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2,2,2-trifluoroethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 135179861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).