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

C23H22F2N10O — CID 166859408

IUPAC3-[(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
SMILESCCn1ncnc1-c1nc(N2CCN(C(=O)N3N=CC[C@H]3c3cc(F)cc(C#N)c3)CC2)ncc1F
InChIInChI=1S/C23H22F2N10O/c1-2-34-21(28-14-30-34)20-18(25)13-27-22(31-20)32-5-7-33(8-6-32)23(36)35-19(3-4-29-35)16-9-15(12-26)10-17(24)11-16/h4,9-11,13-14,19H,2-3,5-8H2,1H3/t19-/m0/s1
InChIKeyNBORPLVURMBKPK-IBGZPJMESA-N
MW492.49 g/mol
LogP2.58
Rot. Bonds4

About 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

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 (PubChem CID 166859408) has the molecular formula C23H22F2N10O and a molecular weight of 492.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID166859408
Molecular FormulaC23H22F2N10O
Molecular Weight492.49 g/mol
Exact Mass492.19
IUPAC Name3-[(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
SMILESCCn1ncnc1-c1nc(N2CCN(C(=O)N3N=CC[C@H]3c3cc(F)cc(C#N)c3)CC2)ncc1F
InChIInChI=1S/C23H22F2N10O/c1-2-34-21(28-14-30-34)20-18(25)13-27-22(31-20)32-5-7-33(8-6-32)23(36)35-19(3-4-29-35)16-9-15(12-26)10-17(24)11-16/h4,9-11,13-14,19H,2-3,5-8H2,1H3/t19-/m0/s1
InChIKeyNBORPLVURMBKPK-IBGZPJMESA-N
XLogP2.58
TPSA119.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(5-methylpyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
CID 166859392
1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]pyrazole-4-carbonitrile
CID 167435897
[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
3-[2-[4-[4-(3-chloro-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 175393860
N'-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-hydrazinylideneethanimidamide
CID 168824081
3-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-1-ethanimidoyl-1-ethylurea
CID 166859404
3-[(3S)-2-[4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 166859176
3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(3-isocyanopyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
CID 168824059
[(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
1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 166859303
2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-N-ethyl-5-fluoro-N-methylpyrimidine-4-carboxamide
CID 166860421

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1ncnc1-c1nc(N2CCN(C(=O)N3N=CC[C@H]3c3cc(F)cc(C#N)c3)CC2)ncc1F.
What is the InChIKey of 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?
The InChIKey is NBORPLVURMBKPK-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22F2N10O/c1-2-34-21(28-14-30-34)20-18(25)13-27-22(31-20)32-5-7-33(8-6-32)23(36)35-19(3-4-29-35)16-9-15(12-26)10-17(24)11-16/h4,9-11,13-14,19H,2-3,5-8H2,1H3/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 492.49 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166859408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).