N-(2-chloro-6-fluorophenyl)-2-[[3-methoxy-6-(10-oxo-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide

C30H25ClFN7O5S — CID 178002082

IUPACN-(2-chloro-6-fluorophenyl)-2-[[3-methoxy-6-(10-oxo-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
SMILESC=CC(=O)N1CCN2c3ncc(-c4ccc(OC)c(Nc5ncc(C(=O)Nc6c(F)cccc6Cl)s5)n4)cc3COC(=O)C2C1
InChIInChI=1S/C30H25ClFN7O5S/c1-3-24(40)38-9-10-39-21(14-38)29(42)44-15-17-11-16(12-33-27(17)39)20-7-8-22(43-2)26(35-20)37-30-34-13-23(45-30)28(41)36-25-18(31)5-4-6-19(25)32/h3-8,11-13,21H,1,9-10,14-15H2,2H3,(H,36,41)(H,34,35,37)
InChIKeyGRDDZSDCFUWABB-UHFFFAOYSA-N
MW650.09 g/mol
LogP4.66
Rot. Bonds7

About N-(2-chloro-6-fluorophenyl)-2-[[3-methoxy-6-(10-oxo-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-fluorophenyl)-2-[[3-methoxy-6-(10-oxo-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 178002082) has the molecular formula C30H25ClFN7O5S and a molecular weight of 650.09 g/mol. Its IUPAC name is N-(2-chloro-6-fluorophenyl)-2-[[3-methoxy-6-(10-oxo-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-fluorophenyl)-2-[[3-methoxy-6-(10-oxo-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
PubChem CID178002082
Molecular FormulaC30H25ClFN7O5S
Molecular Weight650.09 g/mol
Exact Mass649.13
IUPAC NameN-(2-chloro-6-fluorophenyl)-2-[[3-methoxy-6-(10-oxo-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
SMILESC=CC(=O)N1CCN2c3ncc(-c4ccc(OC)c(Nc5ncc(C(=O)Nc6c(F)cccc6Cl)s5)n4)cc3COC(=O)C2C1
InChIInChI=1S/C30H25ClFN7O5S/c1-3-24(40)38-9-10-39-21(14-38)29(42)44-15-17-11-16(12-33-27(17)39)20-7-8-22(43-2)26(35-20)37-30-34-13-23(45-30)28(41)36-25-18(31)5-4-6-19(25)32/h3-8,11-13,21H,1,9-10,14-15H2,2H3,(H,36,41)(H,34,35,37)
InChIKeyGRDDZSDCFUWABB-UHFFFAOYSA-N
XLogP4.66
TPSA138.88 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.09
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-(2-chloro-6-fluorophenyl)-2-[[3-methoxy-6-(10-oxo-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

N-(2-chloro-6-fluorophenyl)-2-[[6-(9,9-dimethyl-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
CID 178002135
N-(2-chloro-6-fluorophenyl)-2-[[6-[5-[cyclopropyl(2-hydroxyethyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
CID 178002019
N-(2,6-difluorophenyl)-2-[[6-(8,8-dimethyl-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
CID 178002058
N-(2-chloro-6-methylphenyl)-2-[[6-[5-[(3S)-3-fluoropyrrolidin-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
CID 178002021
N-(2-chloro-6-methylphenyl)-2-[[3-(difluoromethoxy)-6-(12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
CID 178002106
2-[[6-[5-[cyclopropyl-(2-hydroxy-2-methylpropyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2,6-difluorophenyl)-1,3-thiazole-5-carboxamide
CID 178001867
N-(2,6-difluorophenyl)-2-[[6-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
CID 178002011
N-(2,6-difluorophenyl)-2-[[6-[5-(3,3-difluoropyrrolidin-1-yl)-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
CID 178001948
N-(2-chloro-6-methylphenyl)-2-[[6-[6-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-5-(4-hydroxy-4-methylpiperidin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
CID 178001946
2-[[6-[5-(3-cyano-3-methylazetidin-1-yl)-6-[2-(methoxymethyl)-4-prop-2-enoylpiperazin-1-yl]-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-fluorophenyl)-1,3-thiazole-5-carboxamide
CID 178001830
N-(2-chloro-6-methylphenyl)-2-[[6-[5-(3-hydroxy-3-methylazetidin-1-yl)-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-5-methyl-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
CID 178001855
2-[[6-[6-(4-but-2-ynoylpiperazin-1-yl)-5-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
CID 178001875

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-fluorophenyl)-2-[[3-methoxy-6-(10-oxo-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-fluorophenyl)-2-[[3-methoxy-6-(10-oxo-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (CID 178002082) is N-(2-chloro-6-fluorophenyl)-2-[[3-methoxy-6-(10-oxo-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-fluorophenyl)-2-[[3-methoxy-6-(10-oxo-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-fluorophenyl)-2-[[3-methoxy-6-(10-oxo-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is C=CC(=O)N1CCN2c3ncc(-c4ccc(OC)c(Nc5ncc(C(=O)Nc6c(F)cccc6Cl)s5)n4)cc3COC(=O)C2C1.
What is the InChIKey of N-(2-chloro-6-fluorophenyl)-2-[[3-methoxy-6-(10-oxo-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is GRDDZSDCFUWABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClFN7O5S/c1-3-24(40)38-9-10-39-21(14-38)29(42)44-15-17-11-16(12-33-27(17)39)20-7-8-22(43-2)26(35-20)37-30-34-13-23(45-30)28(41)36-25-18(31)5-4-6-19(25)32/h3-8,11-13,21H,1,9-10,14-15H2,2H3,(H,36,41)(H,34,35,37).
What are the key properties of N-(2-chloro-6-fluorophenyl)-2-[[3-methoxy-6-(10-oxo-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-fluorophenyl)-2-[[3-methoxy-6-(10-oxo-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 650.09 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-fluorophenyl)-2-[[3-methoxy-6-(10-oxo-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 178002082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).