2-(5-chloro-2,4-difluorophenyl)-4-[1-(methylamino)propan-2-yl]-6-[2-[[(4E,5Z)-7-(methylideneamino)-4-[(2,2,2-trifluoroethylamino)methylidene]octa-1,2,5,7-tetraen-3-yl]amino]-1-phenylethyl]pyridin-3-ol

C35H35ClF5N5O — CID 176545510

IUPAC2-(5-chloro-2,4-difluorophenyl)-4-[1-(methylamino)propan-2-yl]-6-[2-[[(4E,5Z)-7-(methylideneamino)-4-[(2,2,2-trifluoroethylamino)methylidene]octa-1,2,5,7-tetraen-3-yl]amino]-1-phenylethyl]pyridin-3-ol
SMILESC=C=C(NCC(c1ccccc1)c1cc(C(C)CNC)c(O)c(-c2cc(Cl)c(F)cc2F)n1)C(/C=C\C(=C)N=C)=C/NCC(F)(F)F
InChIInChI=1S/C35H35ClF5N5O/c1-6-31(24(13-12-22(3)43-5)18-44-20-35(39,40)41)45-19-27(23-10-8-7-9-11-23)32-15-25(21(2)17-42-4)34(47)33(46-32)26-14-28(36)30(38)16-29(26)37/h7-16,18,21,27,42,44-45,47H,1,3,5,17,19-20H2,2,4H3/b13-12-,24-18+
InChIKeyUBVLYSQQSDFKND-HWGMGWITSA-N
MW672.14 g/mol
LogP7.91
Rot. Bonds15

About 2-(5-chloro-2,4-difluorophenyl)-4-[1-(methylamino)propan-2-yl]-6-[2-[[(4E,5Z)-7-(methylideneamino)-4-[(2,2,2-trifluoroethylamino)methylidene]octa-1,2,5,7-tetraen-3-yl]amino]-1-phenylethyl]pyridin-3-ol

2-(5-chloro-2,4-difluorophenyl)-4-[1-(methylamino)propan-2-yl]-6-[2-[[(4E,5Z)-7-(methylideneamino)-4-[(2,2,2-trifluoroethylamino)methylidene]octa-1,2,5,7-tetraen-3-yl]amino]-1-phenylethyl]pyridin-3-ol (PubChem CID 176545510) has the molecular formula C35H35ClF5N5O and a molecular weight of 672.14 g/mol. Its IUPAC name is 2-(5-chloro-2,4-difluorophenyl)-4-[1-(methylamino)propan-2-yl]-6-[2-[[(4E,5Z)-7-(methylideneamino)-4-[(2,2,2-trifluoroethylamino)methylidene]octa-1,2,5,7-tetraen-3-yl]amino]-1-phenylethyl]pyridin-3-ol.

Molecular Properties

Compound Name2-(5-chloro-2,4-difluorophenyl)-4-[1-(methylamino)propan-2-yl]-6-[2-[[(4E,5Z)-7-(methylideneamino)-4-[(2,2,2-trifluoroethylamino)methylidene]octa-1,2,5,7-tetraen-3-yl]amino]-1-phenylethyl]pyridin-3-ol
PubChem CID176545510
Molecular FormulaC35H35ClF5N5O
Molecular Weight672.14 g/mol
Exact Mass671.25
IUPAC Name2-(5-chloro-2,4-difluorophenyl)-4-[1-(methylamino)propan-2-yl]-6-[2-[[(4E,5Z)-7-(methylideneamino)-4-[(2,2,2-trifluoroethylamino)methylidene]octa-1,2,5,7-tetraen-3-yl]amino]-1-phenylethyl]pyridin-3-ol
SMILESC=C=C(NCC(c1ccccc1)c1cc(C(C)CNC)c(O)c(-c2cc(Cl)c(F)cc2F)n1)C(/C=C\C(=C)N=C)=C/NCC(F)(F)F
InChIInChI=1S/C35H35ClF5N5O/c1-6-31(24(13-12-22(3)43-5)18-44-20-35(39,40)41)45-19-27(23-10-8-7-9-11-23)32-15-25(21(2)17-42-4)34(47)33(46-32)26-14-28(36)30(38)16-29(26)37/h7-16,18,21,27,42,44-45,47H,1,3,5,17,19-20H2,2,4H3/b13-12-,24-18+
InChIKeyUBVLYSQQSDFKND-HWGMGWITSA-N
XLogP7.91
TPSA81.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.14
LogP ≤ 57.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

6-(4-Chlorophenyl)-6'-(trifluoromethyl)-[2,3'-bipyridin]-3-ol
CID 86718615
4-[(Tert-butylamino)methyl]-6-(4-chlorophenyl)-2-[6-(trifluoromethyl)pyridin-3-yl]pyridin-3-ol
CID 90122701
6-(2-Amino-1-cyclopropylethyl)-2-(3-chloro-4-fluorophenyl)pyridin-3-ol
CID 117924391
3-Amino-2-[6-(3-chloro-4-fluorophenyl)-4-(methylamino)pyridin-2-yl]-1,1,1-trifluoropropan-2-ol
CID 117924498
3-Amino-2-[6-(3-chloro-4-fluorophenyl)-4-[2-(2-fluoroethylamino)propan-2-yl]pyridin-2-yl]-1,1,1-trifluoropropan-2-ol
CID 117924594
1-Amino-2-[6-(3-chloro-4-fluorophenyl)-4-[2-(2-fluoroethylamino)propan-2-yl]-2-pyridinyl]propan-2-ol
CID 117933353
4-[(3-Chloro-4-fluorophenyl)iminomethyl]-6-ethyl-2-phenylpyridin-3-ol
CID 137014688
4-[(3-Chloro-4-fluorophenyl)iminomethyl]-6-ethyl-1-methyl-2-phenylpyridin-1-ium-3-ol
CID 137093288
4-[(3-Chloro-4-fluorophenyl)iminomethyl]-2-phenylpyridin-3-ol
CID 137125583
2-(3-Chloro-4-fluorophenyl)-4-methylpyridin-3-ol
CID 144796210
4-[(Tert-butylamino)methyl]-6-(4-chlorophenyl)-2-[6-(trifluoromethyl)-3-pyridinyl]pyridin-3-ol;methane
CID 161923723
2-Chloro-6-(5-chloro-2-fluorophenyl)-4-(pyridin-4-ylamino)pyridin-3-ol
CID 162441334

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,4-difluorophenyl)-4-[1-(methylamino)propan-2-yl]-6-[2-[[(4E,5Z)-7-(methylideneamino)-4-[(2,2,2-trifluoroethylamino)methylidene]octa-1,2,5,7-tetraen-3-yl]amino]-1-phenylethyl]pyridin-3-ol?
The IUPAC name of 2-(5-chloro-2,4-difluorophenyl)-4-[1-(methylamino)propan-2-yl]-6-[2-[[(4E,5Z)-7-(methylideneamino)-4-[(2,2,2-trifluoroethylamino)methylidene]octa-1,2,5,7-tetraen-3-yl]amino]-1-phenylethyl]pyridin-3-ol (CID 176545510) is 2-(5-chloro-2,4-difluorophenyl)-4-[1-(methylamino)propan-2-yl]-6-[2-[[(4E,5Z)-7-(methylideneamino)-4-[(2,2,2-trifluoroethylamino)methylidene]octa-1,2,5,7-tetraen-3-yl]amino]-1-phenylethyl]pyridin-3-ol.
What is the SMILES notation for 2-(5-chloro-2,4-difluorophenyl)-4-[1-(methylamino)propan-2-yl]-6-[2-[[(4E,5Z)-7-(methylideneamino)-4-[(2,2,2-trifluoroethylamino)methylidene]octa-1,2,5,7-tetraen-3-yl]amino]-1-phenylethyl]pyridin-3-ol?
The canonical SMILES for 2-(5-chloro-2,4-difluorophenyl)-4-[1-(methylamino)propan-2-yl]-6-[2-[[(4E,5Z)-7-(methylideneamino)-4-[(2,2,2-trifluoroethylamino)methylidene]octa-1,2,5,7-tetraen-3-yl]amino]-1-phenylethyl]pyridin-3-ol is C=C=C(NCC(c1ccccc1)c1cc(C(C)CNC)c(O)c(-c2cc(Cl)c(F)cc2F)n1)C(/C=C\C(=C)N=C)=C/NCC(F)(F)F.
What is the InChIKey of 2-(5-chloro-2,4-difluorophenyl)-4-[1-(methylamino)propan-2-yl]-6-[2-[[(4E,5Z)-7-(methylideneamino)-4-[(2,2,2-trifluoroethylamino)methylidene]octa-1,2,5,7-tetraen-3-yl]amino]-1-phenylethyl]pyridin-3-ol?
The InChIKey is UBVLYSQQSDFKND-HWGMGWITSA-N. The full InChI is InChI=1S/C35H35ClF5N5O/c1-6-31(24(13-12-22(3)43-5)18-44-20-35(39,40)41)45-19-27(23-10-8-7-9-11-23)32-15-25(21(2)17-42-4)34(47)33(46-32)26-14-28(36)30(38)16-29(26)37/h7-16,18,21,27,42,44-45,47H,1,3,5,17,19-20H2,2,4H3/b13-12-,24-18+.
What are the key properties of 2-(5-chloro-2,4-difluorophenyl)-4-[1-(methylamino)propan-2-yl]-6-[2-[[(4E,5Z)-7-(methylideneamino)-4-[(2,2,2-trifluoroethylamino)methylidene]octa-1,2,5,7-tetraen-3-yl]amino]-1-phenylethyl]pyridin-3-ol?
2-(5-chloro-2,4-difluorophenyl)-4-[1-(methylamino)propan-2-yl]-6-[2-[[(4E,5Z)-7-(methylideneamino)-4-[(2,2,2-trifluoroethylamino)methylidene]octa-1,2,5,7-tetraen-3-yl]amino]-1-phenylethyl]pyridin-3-ol has a molecular weight of 672.14 g/mol, XLogP of 7.91, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,4-difluorophenyl)-4-[1-(methylamino)propan-2-yl]-6-[2-[[(4E,5Z)-7-(methylideneamino)-4-[(2,2,2-trifluoroethylamino)methylidene]octa-1,2,5,7-tetraen-3-yl]amino]-1-phenylethyl]pyridin-3-ol is sourced from PubChem (CID 176545510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).