N-[1-[1-methyl-3-(methylideneamino)-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]acetamide

C27H24F3N7O2 — CID 147745111

IUPACN-[1-[1-methyl-3-(methylideneamino)-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]acetamide
SMILESC=Nc1nn(C)c2nc(C3(NC(C)=O)CC3)cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C27H24F3N7O2/c1-15(38)35-26(11-12-26)21-14-20(22-23(31-2)36-37(3)24(22)34-21)16-7-9-18(10-8-16)32-25(39)33-19-6-4-5-17(13-19)27(28,29)30/h4-10,13-14H,2,11-12H2,1,3H3,(H,35,38)(H2,32,33,39)
InChIKeyHBCQRKSOTUOPKO-UHFFFAOYSA-N
MW535.53 g/mol
LogP5.76
Rot. Bonds6

About N-[1-[1-methyl-3-(methylideneamino)-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]acetamide

N-[1-[1-methyl-3-(methylideneamino)-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]acetamide (PubChem CID 147745111) has the molecular formula C27H24F3N7O2 and a molecular weight of 535.53 g/mol. Its IUPAC name is N-[1-[1-methyl-3-(methylideneamino)-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]acetamide.

Molecular Properties

Compound NameN-[1-[1-methyl-3-(methylideneamino)-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]acetamide
PubChem CID147745111
Molecular FormulaC27H24F3N7O2
Molecular Weight535.53 g/mol
Exact Mass535.19
IUPAC NameN-[1-[1-methyl-3-(methylideneamino)-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]acetamide
SMILESC=Nc1nn(C)c2nc(C3(NC(C)=O)CC3)cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C27H24F3N7O2/c1-15(38)35-26(11-12-26)21-14-20(22-23(31-2)36-37(3)24(22)34-21)16-7-9-18(10-8-16)32-25(39)33-19-6-4-5-17(13-19)27(28,29)30/h4-10,13-14H,2,11-12H2,1,3H3,(H,35,38)(H2,32,33,39)
InChIKeyHBCQRKSOTUOPKO-UHFFFAOYSA-N
XLogP5.76
TPSA113.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.53
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-methyl-3-(methylideneamino)-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]acetamide?
The IUPAC name of N-[1-[1-methyl-3-(methylideneamino)-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]acetamide (CID 147745111) is N-[1-[1-methyl-3-(methylideneamino)-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]acetamide.
What is the SMILES notation for N-[1-[1-methyl-3-(methylideneamino)-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]acetamide?
The canonical SMILES for N-[1-[1-methyl-3-(methylideneamino)-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]acetamide is C=Nc1nn(C)c2nc(C3(NC(C)=O)CC3)cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12.
What is the InChIKey of N-[1-[1-methyl-3-(methylideneamino)-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]acetamide?
The InChIKey is HBCQRKSOTUOPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O2/c1-15(38)35-26(11-12-26)21-14-20(22-23(31-2)36-37(3)24(22)34-21)16-7-9-18(10-8-16)32-25(39)33-19-6-4-5-17(13-19)27(28,29)30/h4-10,13-14H,2,11-12H2,1,3H3,(H,35,38)(H2,32,33,39).
What are the key properties of N-[1-[1-methyl-3-(methylideneamino)-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]acetamide?
N-[1-[1-methyl-3-(methylideneamino)-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]acetamide has a molecular weight of 535.53 g/mol, XLogP of 5.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-methyl-3-(methylideneamino)-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]acetamide is sourced from PubChem (CID 147745111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).