1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide

C29H31F3N8O2 — CID 24889274

IUPAC1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide
SMILESCN(C)CCNC(=O)C1(c2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c(N)nn(C)c3n2)CC1
InChIInChI=1S/C29H31F3N8O2/c1-39(2)14-13-34-26(41)28(11-12-28)22-16-21(23-24(33)38-40(3)25(23)37-22)17-7-9-19(10-8-17)35-27(42)36-20-6-4-5-18(15-20)29(30,31)32/h4-10,15-16H,11-14H2,1-3H3,(H2,33,38)(H,34,41)(H2,35,36,42)
InChIKeyXRBNRRBXDATXDQ-UHFFFAOYSA-N
MW580.62 g/mol
LogP4.59
Rot. Bonds8

About 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide

1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide (PubChem CID 24889274) has the molecular formula C29H31F3N8O2 and a molecular weight of 580.62 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-[2-(dimethylamino)ethyl]cyclopropane-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-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide
PubChem CID24889274
Molecular FormulaC29H31F3N8O2
Molecular Weight580.62 g/mol
Exact Mass580.25
IUPAC Name1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide
SMILESCN(C)CCNC(=O)C1(c2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c(N)nn(C)c3n2)CC1
InChIInChI=1S/C29H31F3N8O2/c1-39(2)14-13-34-26(41)28(11-12-28)22-16-21(23-24(33)38-40(3)25(23)37-22)17-7-9-19(10-8-17)35-27(42)36-20-6-4-5-18(15-20)29(30,31)32/h4-10,15-16H,11-14H2,1-3H3,(H2,33,38)(H,34,41)(H2,35,36,42)
InChIKeyXRBNRRBXDATXDQ-UHFFFAOYSA-N
XLogP4.59
TPSA130.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.62
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-[2-(dimethylamino)ethyl]cyclopropane-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-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide (CID 24889274) is 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-[2-(dimethylamino)ethyl]cyclopropane-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-[2-(dimethylamino)ethyl]cyclopropane-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-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide is CN(C)CCNC(=O)C1(c2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c(N)nn(C)c3n2)CC1.
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-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide?
The InChIKey is XRBNRRBXDATXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2/c1-39(2)14-13-34-26(41)28(11-12-28)22-16-21(23-24(33)38-40(3)25(23)37-22)17-7-9-19(10-8-17)35-27(42)36-20-6-4-5-18(15-20)29(30,31)32/h4-10,15-16H,11-14H2,1-3H3,(H2,33,38)(H,34,41)(H2,35,36,42).
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-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide?
1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide has a molecular weight of 580.62 g/mol, XLogP of 4.59, 8 rotatable bonds, 4 hydrogen bond donors, and 7 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-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 24889274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).