(2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]oxolane-3-carboxamide

C21H25FN6O2 — CID 128970752

IUPAC(2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]oxolane-3-carboxamide
SMILESCC(C)c1nnc(CNC(=O)[C@H]2CCO[C@@H]2c2cnn(-c3ccccc3F)c2)n1C
InChIInChI=1S/C21H25FN6O2/c1-13(2)20-26-25-18(27(20)3)11-23-21(29)15-8-9-30-19(15)14-10-24-28(12-14)17-7-5-4-6-16(17)22/h4-7,10,12-13,15,19H,8-9,11H2,1-3H3,(H,23,29)/t15-,19+/m0/s1
InChIKeyYBARRRVYEFOFJZ-HNAYVOBHSA-N
MW412.47 g/mol
LogP2.66
Rot. Bonds6

About (2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]oxolane-3-carboxamide

(2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]oxolane-3-carboxamide (PubChem CID 128970752) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is (2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]oxolane-3-carboxamide
PubChem CID128970752
Molecular FormulaC21H25FN6O2
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC Name(2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]oxolane-3-carboxamide
SMILESCC(C)c1nnc(CNC(=O)[C@H]2CCO[C@@H]2c2cnn(-c3ccccc3F)c2)n1C
InChIInChI=1S/C21H25FN6O2/c1-13(2)20-26-25-18(27(20)3)11-23-21(29)15-8-9-30-19(15)14-10-24-28(12-14)17-7-5-4-6-16(17)22/h4-7,10,12-13,15,19H,8-9,11H2,1-3H3,(H,23,29)/t15-,19+/m0/s1
InChIKeyYBARRRVYEFOFJZ-HNAYVOBHSA-N
XLogP2.66
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]oxolane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]oxolane-3-carboxamide?
The IUPAC name of (2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]oxolane-3-carboxamide (CID 128970752) is (2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]oxolane-3-carboxamide.
What is the SMILES notation for (2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]oxolane-3-carboxamide?
The canonical SMILES for (2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]oxolane-3-carboxamide is CC(C)c1nnc(CNC(=O)[C@H]2CCO[C@@H]2c2cnn(-c3ccccc3F)c2)n1C.
What is the InChIKey of (2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]oxolane-3-carboxamide?
The InChIKey is YBARRRVYEFOFJZ-HNAYVOBHSA-N. The full InChI is InChI=1S/C21H25FN6O2/c1-13(2)20-26-25-18(27(20)3)11-23-21(29)15-8-9-30-19(15)14-10-24-28(12-14)17-7-5-4-6-16(17)22/h4-7,10,12-13,15,19H,8-9,11H2,1-3H3,(H,23,29)/t15-,19+/m0/s1.
What are the key properties of (2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]oxolane-3-carboxamide?
(2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]oxolane-3-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]oxolane-3-carboxamide is sourced from PubChem (CID 128970752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).