2-[6-[3-[amino-[(Z)-2-amino-2-(8-methoxy-3-methylcinnolin-6-yl)ethenyl]amino]-1,1,1-trifluoropropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol

C29H29F5N6O2 — CID 170611825

IUPAC2-[6-[3-[amino-[(Z)-2-amino-2-(8-methoxy-3-methylcinnolin-6-yl)ethenyl]amino]-1,1,1-trifluoropropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol
SMILESCOc1cc(/C(N)=C/N(N)CC(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C)nnc12
InChIInChI=1S/C29H29F5N6O2/c1-15-9-18-10-17(11-24(42-4)26(18)39-38-15)22(35)14-40(36)13-21(29(32,33)34)23-12-20(28(2,3)41)25(31)27(37-23)16-5-7-19(30)8-6-16/h5-12,14,21,41H,13,35-36H2,1-4H3/b22-14-
InChIKeyGZWOLOFEZIEGQW-HMAPJEAMSA-N
MW588.58 g/mol
LogP5.29
Rot. Bonds8

About 2-[6-[3-[amino-[(Z)-2-amino-2-(8-methoxy-3-methylcinnolin-6-yl)ethenyl]amino]-1,1,1-trifluoropropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol

2-[6-[3-[amino-[(Z)-2-amino-2-(8-methoxy-3-methylcinnolin-6-yl)ethenyl]amino]-1,1,1-trifluoropropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol (PubChem CID 170611825) has the molecular formula C29H29F5N6O2 and a molecular weight of 588.58 g/mol. Its IUPAC name is 2-[6-[3-[amino-[(Z)-2-amino-2-(8-methoxy-3-methylcinnolin-6-yl)ethenyl]amino]-1,1,1-trifluoropropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[3-[amino-[(Z)-2-amino-2-(8-methoxy-3-methylcinnolin-6-yl)ethenyl]amino]-1,1,1-trifluoropropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol
PubChem CID170611825
Molecular FormulaC29H29F5N6O2
Molecular Weight588.58 g/mol
Exact Mass588.23
IUPAC Name2-[6-[3-[amino-[(Z)-2-amino-2-(8-methoxy-3-methylcinnolin-6-yl)ethenyl]amino]-1,1,1-trifluoropropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol
SMILESCOc1cc(/C(N)=C/N(N)CC(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C)nnc12
InChIInChI=1S/C29H29F5N6O2/c1-15-9-18-10-17(11-24(42-4)26(18)39-38-15)22(35)14-40(36)13-21(29(32,33)34)23-12-20(28(2,3)41)25(31)27(37-23)16-5-7-19(30)8-6-16/h5-12,14,21,41H,13,35-36H2,1-4H3/b22-14-
InChIKeyGZWOLOFEZIEGQW-HMAPJEAMSA-N
XLogP5.29
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.58
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[6-[3-[amino-[(Z)-2-amino-2-(8-methoxy-3-methylcinnolin-6-yl)ethenyl]amino]-1,1,1-trifluoropropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol with MolForge

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Related Compounds

N-[3,3-difluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-8-methoxy-3-methylcinnoline-6-carboxamide
CID 166807720
8-methoxy-3-methyl-N-[3,3,3-trifluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-phenyl-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide
CID 168861256
N-[(2S)-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylcinnoline-6-carboxamide
CID 156896042
2-[6-[[[amino-[(Z)-2-amino-2-(6-amino-3-pyridinyl)ethenyl]amino]methylsulfanyl-methylamino]-difluoromethyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol
CID 170611799
N-[(2S)-2-cyclopropyl-2-[5-fluoro-6-(3-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxy-3-methylcinnoline-6-carboxamide
CID 156896204
N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-(difluoromethyl)-8-methoxycinnoline-6-carboxamide
CID 168823477
1,1,1-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]propan-2-ol
CID 170611762
(3R)-N-(2-fluoroethyl)-7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-3-[(8-methoxy-3-methylcinnoline-6-carbonyl)amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide
CID 166782847
4-[[4-amino-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxolan-2-yl]methyl]-8-methoxy-3-methylcinnoline-6-carboxamide
CID 175877652
2-[6-[(2S)-2-amino-2-(1-fluorocyclopropyl)-1-hydroxyethyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol
CID 166792991
N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(difluoromethyl)-8-methoxyquinoline-6-carboxamide
CID 168823493
2-[6-(2-azido-1-hydroxyethyl)-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol
CID 170434009

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[amino-[(Z)-2-amino-2-(8-methoxy-3-methylcinnolin-6-yl)ethenyl]amino]-1,1,1-trifluoropropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol?
The IUPAC name of 2-[6-[3-[amino-[(Z)-2-amino-2-(8-methoxy-3-methylcinnolin-6-yl)ethenyl]amino]-1,1,1-trifluoropropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol (CID 170611825) is 2-[6-[3-[amino-[(Z)-2-amino-2-(8-methoxy-3-methylcinnolin-6-yl)ethenyl]amino]-1,1,1-trifluoropropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[6-[3-[amino-[(Z)-2-amino-2-(8-methoxy-3-methylcinnolin-6-yl)ethenyl]amino]-1,1,1-trifluoropropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[6-[3-[amino-[(Z)-2-amino-2-(8-methoxy-3-methylcinnolin-6-yl)ethenyl]amino]-1,1,1-trifluoropropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol is COc1cc(/C(N)=C/N(N)CC(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C)nnc12.
What is the InChIKey of 2-[6-[3-[amino-[(Z)-2-amino-2-(8-methoxy-3-methylcinnolin-6-yl)ethenyl]amino]-1,1,1-trifluoropropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol?
The InChIKey is GZWOLOFEZIEGQW-HMAPJEAMSA-N. The full InChI is InChI=1S/C29H29F5N6O2/c1-15-9-18-10-17(11-24(42-4)26(18)39-38-15)22(35)14-40(36)13-21(29(32,33)34)23-12-20(28(2,3)41)25(31)27(37-23)16-5-7-19(30)8-6-16/h5-12,14,21,41H,13,35-36H2,1-4H3/b22-14-.
What are the key properties of 2-[6-[3-[amino-[(Z)-2-amino-2-(8-methoxy-3-methylcinnolin-6-yl)ethenyl]amino]-1,1,1-trifluoropropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol?
2-[6-[3-[amino-[(Z)-2-amino-2-(8-methoxy-3-methylcinnolin-6-yl)ethenyl]amino]-1,1,1-trifluoropropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol has a molecular weight of 588.58 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[amino-[(Z)-2-amino-2-(8-methoxy-3-methylcinnolin-6-yl)ethenyl]amino]-1,1,1-trifluoropropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol is sourced from PubChem (CID 170611825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).