N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C27H25F4N5O — CID 59463674

IUPACN-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCC(C)c1cc(-c2ccc(NC(=O)C3(c4cc(C(F)(F)F)ccc4F)CC3)cc2)c2c(N)nn(C)c2n1
InChIInChI=1S/C27H25F4N5O/c1-14(2)21-13-18(22-23(32)35-36(3)24(22)34-21)15-4-7-17(8-5-15)33-25(37)26(10-11-26)19-12-16(27(29,30)31)6-9-20(19)28/h4-9,12-14H,10-11H2,1-3H3,(H2,32,35)(H,33,37)
InChIKeyWXBWGZPEVBBAQG-UHFFFAOYSA-N
MW511.52 g/mol
LogP6.17
Rot. Bonds5

About N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 59463674) has the molecular formula C27H25F4N5O and a molecular weight of 511.52 g/mol. Its IUPAC name is N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID59463674
Molecular FormulaC27H25F4N5O
Molecular Weight511.52 g/mol
Exact Mass511.20
IUPAC NameN-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCC(C)c1cc(-c2ccc(NC(=O)C3(c4cc(C(F)(F)F)ccc4F)CC3)cc2)c2c(N)nn(C)c2n1
InChIInChI=1S/C27H25F4N5O/c1-14(2)21-13-18(22-23(32)35-36(3)24(22)34-21)15-4-7-17(8-5-15)33-25(37)26(10-11-26)19-12-16(27(29,30)31)6-9-20(19)28/h4-9,12-14H,10-11H2,1-3H3,(H2,32,35)(H,33,37)
InChIKeyWXBWGZPEVBBAQG-UHFFFAOYSA-N
XLogP6.17
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.52
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 59463674) is N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is CC(C)c1cc(-c2ccc(NC(=O)C3(c4cc(C(F)(F)F)ccc4F)CC3)cc2)c2c(N)nn(C)c2n1.
What is the InChIKey of N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is WXBWGZPEVBBAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N5O/c1-14(2)21-13-18(22-23(32)35-36(3)24(22)34-21)15-4-7-17(8-5-15)33-25(37)26(10-11-26)19-12-16(27(29,30)31)6-9-20(19)28/h4-9,12-14H,10-11H2,1-3H3,(H2,32,35)(H,33,37).
What are the key properties of N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 511.52 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-1-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59463674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).