2-[4-(4-fluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide

C27H28FN5O3 — CID 164537745

IUPAC2-[4-(4-fluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
SMILESC=CC(=O)N1CCC(C2CCNc3c2nn(-c2ccc(Oc4ccc(F)cc4)cc2)c3C(N)=O)CC1
InChIInChI=1S/C27H28FN5O3/c1-2-23(34)32-15-12-17(13-16-32)22-11-14-30-25-24(22)31-33(26(25)27(29)35)19-5-9-21(10-6-19)36-20-7-3-18(28)4-8-20/h2-10,17,22,30H,1,11-16H2,(H2,29,35)
InChIKeyGNYAJLCNWIVJNE-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.23
Rot. Bonds6

About 2-[4-(4-fluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide

2-[4-(4-fluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide (PubChem CID 164537745) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
PubChem CID164537745
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name2-[4-(4-fluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
SMILESC=CC(=O)N1CCC(C2CCNc3c2nn(-c2ccc(Oc4ccc(F)cc4)cc2)c3C(N)=O)CC1
InChIInChI=1S/C27H28FN5O3/c1-2-23(34)32-15-12-17(13-16-32)22-11-14-30-25-24(22)31-33(26(25)27(29)35)19-5-9-21(10-6-19)36-20-7-3-18(28)4-8-20/h2-10,17,22,30H,1,11-16H2,(H2,29,35)
InChIKeyGNYAJLCNWIVJNE-UHFFFAOYSA-N
XLogP4.23
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-chlorophenoxy)phenyl]-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
CID 164537841
2-(4-phenoxyphenyl)-7-[(1S,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
CID 164537426
(7S)-7-piperazin-1-yl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
CID 164537663
2-[4-(2-fluorophenoxy)phenyl]-7-piperazin-1-yl-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
CID 164537452
tert-butyl 4-[3-carbamoyl-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate
CID 164537793
tert-butyl 4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate
CID 164537630
(7R)-7-piperazin-1-yl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
CID 164537813
7-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
CID 164537576
(7R)-2-[4-(3-cyanophenoxy)phenyl]-7-piperazin-1-yl-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
CID 164537525
(7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
CID 164537485
2-(4-phenoxyphenyl)-8-(1-prop-2-enoylpiperidin-4-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
CID 167579451
7-amino-1-[4-(3,5-difluorophenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 138628674

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?
The IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide (CID 164537745) is 2-[4-(4-fluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-(4-fluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide is C=CC(=O)N1CCC(C2CCNc3c2nn(-c2ccc(Oc4ccc(F)cc4)cc2)c3C(N)=O)CC1.
What is the InChIKey of 2-[4-(4-fluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?
The InChIKey is GNYAJLCNWIVJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-2-23(34)32-15-12-17(13-16-32)22-11-14-30-25-24(22)31-33(26(25)27(29)35)19-5-9-21(10-6-19)36-20-7-3-18(28)4-8-20/h2-10,17,22,30H,1,11-16H2,(H2,29,35).
What are the key properties of 2-[4-(4-fluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?
2-[4-(4-fluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide has a molecular weight of 489.55 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 164537745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).