[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazol-2-yl]-[4-[4-(3,5-dimethyltriazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone

C22H24F3N9O — CID 166859788

IUPAC[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazol-2-yl]-[4-[4-(3,5-dimethyltriazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCc1nnn(C)c1-c1nc(N2CCN(C(=O)N3N=CC[C@H]3C3C=C(F)C=C(F)C3)CC2)ncc1F
InChIInChI=1S/C22H24F3N9O/c1-13-20(31(2)30-29-13)19-17(25)12-26-21(28-19)32-5-7-33(8-6-32)22(35)34-18(3-4-27-34)14-9-15(23)11-16(24)10-14/h4,9,11-12,14,18H,3,5-8,10H2,1-2H3/t14?,18-/m0/s1
InChIKeyIEPQCSASIBCGCS-IBYPIGCZSA-N
MW487.49 g/mol
LogP2.75
Rot. Bonds3

About [(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazol-2-yl]-[4-[4-(3,5-dimethyltriazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone

[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazol-2-yl]-[4-[4-(3,5-dimethyltriazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 166859788) has the molecular formula C22H24F3N9O and a molecular weight of 487.49 g/mol. Its IUPAC name is [(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazol-2-yl]-[4-[4-(3,5-dimethyltriazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazol-2-yl]-[4-[4-(3,5-dimethyltriazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID166859788
Molecular FormulaC22H24F3N9O
Molecular Weight487.49 g/mol
Exact Mass487.21
IUPAC Name[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazol-2-yl]-[4-[4-(3,5-dimethyltriazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCc1nnn(C)c1-c1nc(N2CCN(C(=O)N3N=CC[C@H]3C3C=C(F)C=C(F)C3)CC2)ncc1F
InChIInChI=1S/C22H24F3N9O/c1-13-20(31(2)30-29-13)19-17(25)12-26-21(28-19)32-5-7-33(8-6-32)22(35)34-18(3-4-27-34)14-9-15(23)11-16(24)10-14/h4,9,11-12,14,18H,3,5-8,10H2,1-2H3/t14?,18-/m0/s1
InChIKeyIEPQCSASIBCGCS-IBYPIGCZSA-N
XLogP2.75
TPSA95.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazol-2-yl]-[4-[4-(3,5-dimethyltriazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[4-[5-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperazin-1-yl]-[3-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-2-yl]methanone
CID 168824020
N-cyclobutyl-1-[4-[1-[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxamide
CID 166857475
[4-[5-fluoro-4-[5-(hydroxymethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazin-1-yl]-[(3S)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazol-2-yl]methanone
CID 167435840
3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
CID 163486155
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1-ethylpyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone
CID 166859385
[4-[5-fluoro-4-(5-iodo-2H-triazol-4-yl)pyrimidin-2-yl]piperazin-1-yl]-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 168862204
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[5-fluoro-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 166859807
[3-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-2-yl]-[4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazin-1-yl]methanone
CID 166859179
3-[(3S)-2-[4-[4-(2-ethyl-1,2,4-triazol-3-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 166859408
N-[1-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 166859153
N-[1-[2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 168824023
azetidin-1-yl-[2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]methanone
CID 166860427

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazol-2-yl]-[4-[4-(3,5-dimethyltriazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazol-2-yl]-[4-[4-(3,5-dimethyltriazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone (CID 166859788) is [(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazol-2-yl]-[4-[4-(3,5-dimethyltriazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazol-2-yl]-[4-[4-(3,5-dimethyltriazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazol-2-yl]-[4-[4-(3,5-dimethyltriazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone is Cc1nnn(C)c1-c1nc(N2CCN(C(=O)N3N=CC[C@H]3C3C=C(F)C=C(F)C3)CC2)ncc1F.
What is the InChIKey of [(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazol-2-yl]-[4-[4-(3,5-dimethyltriazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is IEPQCSASIBCGCS-IBYPIGCZSA-N. The full InChI is InChI=1S/C22H24F3N9O/c1-13-20(31(2)30-29-13)19-17(25)12-26-21(28-19)32-5-7-33(8-6-32)22(35)34-18(3-4-27-34)14-9-15(23)11-16(24)10-14/h4,9,11-12,14,18H,3,5-8,10H2,1-2H3/t14?,18-/m0/s1.
What are the key properties of [(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazol-2-yl]-[4-[4-(3,5-dimethyltriazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone?
[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazol-2-yl]-[4-[4-(3,5-dimethyltriazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 487.49 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazol-2-yl]-[4-[4-(3,5-dimethyltriazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 166859788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).