3-[2-[5-[2-amino-6-(prop-2-enoylamino)-3-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]ethoxy]-N-(2,6-difluorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridine-2-carboxamide

C31H23F8N9O3 — CID 123197838

IUPAC3-[2-[5-[2-amino-6-(prop-2-enoylamino)-3-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]ethoxy]-N-(2,6-difluorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridine-2-carboxamide
SMILESC=CC(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2CCOc2cc(-c3cc(C(F)(F)F)nn3C)cnc2C(=O)Nc2c(F)cccc2F)c(N)n1
InChIInChI=1S/C31H23F8N9O3/c1-3-25(49)42-24-8-7-16(28(40)43-24)20-13-23(31(37,38)39)46-48(20)9-10-51-21-11-15(19-12-22(30(34,35)36)45-47(19)2)14-41-27(21)29(50)44-26-17(32)5-4-6-18(26)33/h3-8,11-14H,1,9-10H2,2H3,(H,44,50)(H3,40,42,43,49)
InChIKeyPYCCPFDELHVQTC-UHFFFAOYSA-N
MW721.57 g/mol
LogP6.09
Rot. Bonds10

About 3-[2-[5-[2-amino-6-(prop-2-enoylamino)-3-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]ethoxy]-N-(2,6-difluorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridine-2-carboxamide

3-[2-[5-[2-amino-6-(prop-2-enoylamino)-3-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]ethoxy]-N-(2,6-difluorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridine-2-carboxamide (PubChem CID 123197838) has the molecular formula C31H23F8N9O3 and a molecular weight of 721.57 g/mol. Its IUPAC name is 3-[2-[5-[2-amino-6-(prop-2-enoylamino)-3-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]ethoxy]-N-(2,6-difluorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[2-[5-[2-amino-6-(prop-2-enoylamino)-3-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]ethoxy]-N-(2,6-difluorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridine-2-carboxamide
PubChem CID123197838
Molecular FormulaC31H23F8N9O3
Molecular Weight721.57 g/mol
Exact Mass721.18
IUPAC Name3-[2-[5-[2-amino-6-(prop-2-enoylamino)-3-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]ethoxy]-N-(2,6-difluorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridine-2-carboxamide
SMILESC=CC(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2CCOc2cc(-c3cc(C(F)(F)F)nn3C)cnc2C(=O)Nc2c(F)cccc2F)c(N)n1
InChIInChI=1S/C31H23F8N9O3/c1-3-25(49)42-24-8-7-16(28(40)43-24)20-13-23(31(37,38)39)46-48(20)9-10-51-21-11-15(19-12-22(30(34,35)36)45-47(19)2)14-41-27(21)29(50)44-26-17(32)5-4-6-18(26)33/h3-8,11-14H,1,9-10H2,2H3,(H,44,50)(H3,40,42,43,49)
InChIKeyPYCCPFDELHVQTC-UHFFFAOYSA-N
XLogP6.09
TPSA154.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.57
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[2-[5-[2-amino-6-(prop-2-enoylamino)-3-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]ethoxy]-N-(2,6-difluorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridine-2-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[2-amino-6-(prop-2-enoylamino)-3-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]ethoxy]-N-(2,6-difluorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridine-2-carboxamide?
The IUPAC name of 3-[2-[5-[2-amino-6-(prop-2-enoylamino)-3-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]ethoxy]-N-(2,6-difluorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridine-2-carboxamide (CID 123197838) is 3-[2-[5-[2-amino-6-(prop-2-enoylamino)-3-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]ethoxy]-N-(2,6-difluorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-[2-[5-[2-amino-6-(prop-2-enoylamino)-3-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]ethoxy]-N-(2,6-difluorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-[2-[5-[2-amino-6-(prop-2-enoylamino)-3-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]ethoxy]-N-(2,6-difluorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridine-2-carboxamide is C=CC(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2CCOc2cc(-c3cc(C(F)(F)F)nn3C)cnc2C(=O)Nc2c(F)cccc2F)c(N)n1.
What is the InChIKey of 3-[2-[5-[2-amino-6-(prop-2-enoylamino)-3-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]ethoxy]-N-(2,6-difluorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridine-2-carboxamide?
The InChIKey is PYCCPFDELHVQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F8N9O3/c1-3-25(49)42-24-8-7-16(28(40)43-24)20-13-23(31(37,38)39)46-48(20)9-10-51-21-11-15(19-12-22(30(34,35)36)45-47(19)2)14-41-27(21)29(50)44-26-17(32)5-4-6-18(26)33/h3-8,11-14H,1,9-10H2,2H3,(H,44,50)(H3,40,42,43,49).
What are the key properties of 3-[2-[5-[2-amino-6-(prop-2-enoylamino)-3-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]ethoxy]-N-(2,6-difluorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridine-2-carboxamide?
3-[2-[5-[2-amino-6-(prop-2-enoylamino)-3-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]ethoxy]-N-(2,6-difluorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridine-2-carboxamide has a molecular weight of 721.57 g/mol, XLogP of 6.09, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[2-amino-6-(prop-2-enoylamino)-3-pyridinyl]-3-(trifluoromethyl)pyrazol-1-yl]ethoxy]-N-(2,6-difluorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 123197838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).