2-[1-[6-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]pyridin-3-yl]pyrrolidin-3-yl]prop-2-enamide

C21H20F3N5O — CID 175885978

IUPAC2-[1-[6-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]pyridin-3-yl]pyrrolidin-3-yl]prop-2-enamide
SMILESC=C(C(N)=O)C1CCN(c2nn(-c3ccc(C(F)(F)F)cc3)c3cc(C)cnc23)C1
InChIInChI=1S/C21H20F3N5O/c1-12-9-17-18(26-10-12)20(28-8-7-14(11-28)13(2)19(25)30)27-29(17)16-5-3-15(4-6-16)21(22,23)24/h3-6,9-10,14H,2,7-8,11H2,1H3,(H2,25,30)
InChIKeyFVCIILDPVXMMJC-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.62
Rot. Bonds4

About 2-[1-[6-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]pyridin-3-yl]pyrrolidin-3-yl]prop-2-enamide

2-[1-[6-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]pyridin-3-yl]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 175885978) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is 2-[1-[6-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]pyridin-3-yl]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-[1-[6-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]pyridin-3-yl]pyrrolidin-3-yl]prop-2-enamide
PubChem CID175885978
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name2-[1-[6-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]pyridin-3-yl]pyrrolidin-3-yl]prop-2-enamide
SMILESC=C(C(N)=O)C1CCN(c2nn(-c3ccc(C(F)(F)F)cc3)c3cc(C)cnc23)C1
InChIInChI=1S/C21H20F3N5O/c1-12-9-17-18(26-10-12)20(28-8-7-14(11-28)13(2)19(25)30)27-29(17)16-5-3-15(4-6-16)21(22,23)24/h3-6,9-10,14H,2,7-8,11H2,1H3,(H2,25,30)
InChIKeyFVCIILDPVXMMJC-UHFFFAOYSA-N
XLogP3.62
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]pyridin-3-yl]pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of 2-[1-[6-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]pyridin-3-yl]pyrrolidin-3-yl]prop-2-enamide (CID 175885978) is 2-[1-[6-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]pyridin-3-yl]pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for 2-[1-[6-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]pyridin-3-yl]pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for 2-[1-[6-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]pyridin-3-yl]pyrrolidin-3-yl]prop-2-enamide is C=C(C(N)=O)C1CCN(c2nn(-c3ccc(C(F)(F)F)cc3)c3cc(C)cnc23)C1.
What is the InChIKey of 2-[1-[6-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]pyridin-3-yl]pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is FVCIILDPVXMMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O/c1-12-9-17-18(26-10-12)20(28-8-7-14(11-28)13(2)19(25)30)27-29(17)16-5-3-15(4-6-16)21(22,23)24/h3-6,9-10,14H,2,7-8,11H2,1H3,(H2,25,30).
What are the key properties of 2-[1-[6-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]pyridin-3-yl]pyrrolidin-3-yl]prop-2-enamide?
2-[1-[6-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]pyridin-3-yl]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 415.42 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]pyridin-3-yl]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 175885978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).