[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

C21H22F2N10O2 — CID 167435840

IUPAC[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
SMILESCn1nc(CO)nc1-c1nc(N2CCN(C(=O)N3N=CC[C@H]3c3cncc(F)c3)CC2)ncc1F
InChIInChI=1S/C21H22F2N10O2/c1-30-19(27-17(12-34)29-30)18-15(23)11-25-20(28-18)31-4-6-32(7-5-31)21(35)33-16(2-3-26-33)13-8-14(22)10-24-9-13/h3,8-11,16,34H,2,4-7,12H2,1H3/t16-/m0/s1
InChIKeyLBRWQKHWFQFPSP-INIZCTEOSA-N
MW484.47 g/mol
LogP1.11
Rot. Bonds4

About [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

[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 (PubChem CID 167435840) has the molecular formula C21H22F2N10O2 and a molecular weight of 484.47 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID167435840
Molecular FormulaC21H22F2N10O2
Molecular Weight484.47 g/mol
Exact Mass484.19
IUPAC Name[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
SMILESCn1nc(CO)nc1-c1nc(N2CCN(C(=O)N3N=CC[C@H]3c3cncc(F)c3)CC2)ncc1F
InChIInChI=1S/C21H22F2N10O2/c1-30-19(27-17(12-34)29-30)18-15(23)11-25-20(28-18)31-4-6-32(7-5-31)21(35)33-16(2-3-26-33)13-8-14(22)10-24-9-13/h3,8-11,16,34H,2,4-7,12H2,1H3/t16-/m0/s1
InChIKeyLBRWQKHWFQFPSP-INIZCTEOSA-N
XLogP1.11
TPSA128.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [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 with MolForge

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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-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1-ethylpyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone
CID 166859385
[(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-[(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
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
[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
[4-[6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazol-2-yl]methanone
CID 166859757
[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
azetidin-1-yl-[2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]methanone
CID 166860427
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
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
[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-piperidin-1-ylmethanone
CID 166860965

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cn1nc(CO)nc1-c1nc(N2CCN(C(=O)N3N=CC[C@H]3c3cncc(F)c3)CC2)ncc1F.
What is the InChIKey of [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?
The InChIKey is LBRWQKHWFQFPSP-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22F2N10O2/c1-30-19(27-17(12-34)29-30)18-15(23)11-25-20(28-18)31-4-6-32(7-5-31)21(35)33-16(2-3-26-33)13-8-14(22)10-24-9-13/h3,8-11,16,34H,2,4-7,12H2,1H3/t16-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 484.47 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 167435840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).