(1R)-N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide

C20H23F4N3O — CID 169169441

IUPAC(1R)-N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESC=C(/C=C\C=C/C)Cn1nc(C2CC(F)(F)C2)c(C)c1NC(=O)[C@H]1CC1(F)F
InChIInChI=1S/C20H23F4N3O/c1-4-5-6-7-12(2)11-27-17(25-18(28)15-10-20(15,23)24)13(3)16(26-27)14-8-19(21,22)9-14/h4-7,14-15H,2,8-11H2,1,3H3,(H,25,28)/b5-4-,7-6-/t15-/m1/s1
InChIKeyIQDXHUNVUQOVNK-VWMVGKIASA-N
MW397.42 g/mol
LogP4.99
Rot. Bonds7

About (1R)-N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide

(1R)-N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 169169441) has the molecular formula C20H23F4N3O and a molecular weight of 397.42 g/mol. Its IUPAC name is (1R)-N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID169169441
Molecular FormulaC20H23F4N3O
Molecular Weight397.42 g/mol
Exact Mass397.18
IUPAC Name(1R)-N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESC=C(/C=C\C=C/C)Cn1nc(C2CC(F)(F)C2)c(C)c1NC(=O)[C@H]1CC1(F)F
InChIInChI=1S/C20H23F4N3O/c1-4-5-6-7-12(2)11-27-17(25-18(28)15-10-20(15,23)24)13(3)16(26-27)14-8-19(21,22)9-14/h4-7,14-15H,2,8-11H2,1,3H3,(H,25,28)/b5-4-,7-6-/t15-/m1/s1
InChIKeyIQDXHUNVUQOVNK-VWMVGKIASA-N
XLogP4.99
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of (1R)-N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 169169441) is (1R)-N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for (1R)-N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for (1R)-N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide is C=C(/C=C\C=C/C)Cn1nc(C2CC(F)(F)C2)c(C)c1NC(=O)[C@H]1CC1(F)F.
What is the InChIKey of (1R)-N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is IQDXHUNVUQOVNK-VWMVGKIASA-N. The full InChI is InChI=1S/C20H23F4N3O/c1-4-5-6-7-12(2)11-27-17(25-18(28)15-10-20(15,23)24)13(3)16(26-27)14-8-19(21,22)9-14/h4-7,14-15H,2,8-11H2,1,3H3,(H,25,28)/b5-4-,7-6-/t15-/m1/s1.
What are the key properties of (1R)-N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide?
(1R)-N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 397.42 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 169169441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).