1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropylcyclopropane-1-carboxamide

C28H26F3N7O2 — CID 24889277

IUPAC1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropylcyclopropane-1-carboxamide
SMILESCn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc(C3(C(=O)NC4CC4)CC3)nc21
InChIInChI=1S/C28H26F3N7O2/c1-38-24-22(23(32)37-38)20(14-21(36-24)27(11-12-27)25(39)33-17-9-10-17)15-5-7-18(8-6-15)34-26(40)35-19-4-2-3-16(13-19)28(29,30)31/h2-8,13-14,17H,9-12H2,1H3,(H2,32,37)(H,33,39)(H2,34,35,40)
InChIKeyGZNGYRHHZKZWHI-UHFFFAOYSA-N
MW549.56 g/mol
LogP5.19
Rot. Bonds6

About 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropylcyclopropane-1-carboxamide

1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropylcyclopropane-1-carboxamide (PubChem CID 24889277) has the molecular formula C28H26F3N7O2 and a molecular weight of 549.56 g/mol. Its IUPAC name is 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropylcyclopropane-1-carboxamide
PubChem CID24889277
Molecular FormulaC28H26F3N7O2
Molecular Weight549.56 g/mol
Exact Mass549.21
IUPAC Name1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropylcyclopropane-1-carboxamide
SMILESCn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc(C3(C(=O)NC4CC4)CC3)nc21
InChIInChI=1S/C28H26F3N7O2/c1-38-24-22(23(32)37-38)20(14-21(36-24)27(11-12-27)25(39)33-17-9-10-17)15-5-7-18(8-6-15)34-26(40)35-19-4-2-3-16(13-19)28(29,30)31/h2-8,13-14,17H,9-12H2,1H3,(H2,32,37)(H,33,39)(H2,34,35,40)
InChIKeyGZNGYRHHZKZWHI-UHFFFAOYSA-N
XLogP5.19
TPSA126.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.56
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropylcyclopropane-1-carboxamide?
The IUPAC name of 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropylcyclopropane-1-carboxamide (CID 24889277) is 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropylcyclopropane-1-carboxamide?
The canonical SMILES for 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropylcyclopropane-1-carboxamide is Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc(C3(C(=O)NC4CC4)CC3)nc21.
What is the InChIKey of 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropylcyclopropane-1-carboxamide?
The InChIKey is GZNGYRHHZKZWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O2/c1-38-24-22(23(32)37-38)20(14-21(36-24)27(11-12-27)25(39)33-17-9-10-17)15-5-7-18(8-6-15)34-26(40)35-19-4-2-3-16(13-19)28(29,30)31/h2-8,13-14,17H,9-12H2,1H3,(H2,32,37)(H,33,39)(H2,34,35,40).
What are the key properties of 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropylcyclopropane-1-carboxamide?
1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropylcyclopropane-1-carboxamide has a molecular weight of 549.56 g/mol, XLogP of 5.19, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropylcyclopropane-1-carboxamide is sourced from PubChem (CID 24889277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).