1-[3-fluoro-5-(3-fluoropyrrolidin-1-yl)phenyl]-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine

C26H31F2N7O — CID 139297479

IUPAC1-[3-fluoro-5-(3-fluoropyrrolidin-1-yl)phenyl]-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine
SMILESCc1cc(Nc2ncn(-c3cc(F)cc(N4CCC(F)C4)c3)n2)cc(N2CCN(C3COC3)CC2)c1
InChIInChI=1S/C26H31F2N7O/c1-18-8-21(12-22(9-18)32-4-6-33(7-5-32)25-15-36-16-25)30-26-29-17-35(31-26)24-11-20(28)10-23(13-24)34-3-2-19(27)14-34/h8-13,17,19,25H,2-7,14-16H2,1H3,(H,30,31)
InChIKeyHCQUYTUWXIAROC-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.53
Rot. Bonds6

About 1-[3-fluoro-5-(3-fluoropyrrolidin-1-yl)phenyl]-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine

1-[3-fluoro-5-(3-fluoropyrrolidin-1-yl)phenyl]-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine (PubChem CID 139297479) has the molecular formula C26H31F2N7O and a molecular weight of 495.58 g/mol. Its IUPAC name is 1-[3-fluoro-5-(3-fluoropyrrolidin-1-yl)phenyl]-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-[3-fluoro-5-(3-fluoropyrrolidin-1-yl)phenyl]-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine
PubChem CID139297479
Molecular FormulaC26H31F2N7O
Molecular Weight495.58 g/mol
Exact Mass495.26
IUPAC Name1-[3-fluoro-5-(3-fluoropyrrolidin-1-yl)phenyl]-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine
SMILESCc1cc(Nc2ncn(-c3cc(F)cc(N4CCC(F)C4)c3)n2)cc(N2CCN(C3COC3)CC2)c1
InChIInChI=1S/C26H31F2N7O/c1-18-8-21(12-22(9-18)32-4-6-33(7-5-32)25-15-36-16-25)30-26-29-17-35(31-26)24-11-20(28)10-23(13-24)34-3-2-19(27)14-34/h8-13,17,19,25H,2-7,14-16H2,1H3,(H,30,31)
InChIKeyHCQUYTUWXIAROC-UHFFFAOYSA-N
XLogP3.53
TPSA61.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(3-fluoropyrrolidin-1-yl)phenyl]-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of 1-[3-fluoro-5-(3-fluoropyrrolidin-1-yl)phenyl]-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine (CID 139297479) is 1-[3-fluoro-5-(3-fluoropyrrolidin-1-yl)phenyl]-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-[3-fluoro-5-(3-fluoropyrrolidin-1-yl)phenyl]-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 1-[3-fluoro-5-(3-fluoropyrrolidin-1-yl)phenyl]-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine is Cc1cc(Nc2ncn(-c3cc(F)cc(N4CCC(F)C4)c3)n2)cc(N2CCN(C3COC3)CC2)c1.
What is the InChIKey of 1-[3-fluoro-5-(3-fluoropyrrolidin-1-yl)phenyl]-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine?
The InChIKey is HCQUYTUWXIAROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N7O/c1-18-8-21(12-22(9-18)32-4-6-33(7-5-32)25-15-36-16-25)30-26-29-17-35(31-26)24-11-20(28)10-23(13-24)34-3-2-19(27)14-34/h8-13,17,19,25H,2-7,14-16H2,1H3,(H,30,31).
What are the key properties of 1-[3-fluoro-5-(3-fluoropyrrolidin-1-yl)phenyl]-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine?
1-[3-fluoro-5-(3-fluoropyrrolidin-1-yl)phenyl]-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine has a molecular weight of 495.58 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(3-fluoropyrrolidin-1-yl)phenyl]-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 139297479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).