(3,3-difluorocyclobutyl) N-[4-cyclobutyl-1-methyl-3-[1-[(2E)-nona-2,6,8-trien-2-yl]cyclopropyl]pyrazol-5-yl]carbamate;ethane

C27H39F2N3O2 — CID 169169409

IUPAC(3,3-difluorocyclobutyl) N-[4-cyclobutyl-1-methyl-3-[1-[(2E)-nona-2,6,8-trien-2-yl]cyclopropyl]pyrazol-5-yl]carbamate;ethane
SMILESC=CC=CCC/C=C(\C)C1(c2nn(C)c(NC(=O)OC3CC(F)(F)C3)c2C2CCC2)CC1.CC
InChIInChI=1S/C25H33F2N3O2.C2H6/c1-4-5-6-7-8-10-17(2)24(13-14-24)21-20(18-11-9-12-18)22(30(3)29-21)28-23(31)32-19-15-25(26,27)16-19;1-2/h4-6,10,18-19H,1,7-9,11-16H2,2-3H3,(H,28,31);1-2H3/b6-5?,17-10+;
InChIKeyLNQWNHVQYVXZGW-BCDOYTFASA-N
MW475.62 g/mol
LogP7.56
Rot. Bonds9

About (3,3-difluorocyclobutyl) N-[4-cyclobutyl-1-methyl-3-[1-[(2E)-nona-2,6,8-trien-2-yl]cyclopropyl]pyrazol-5-yl]carbamate;ethane

(3,3-difluorocyclobutyl) N-[4-cyclobutyl-1-methyl-3-[1-[(2E)-nona-2,6,8-trien-2-yl]cyclopropyl]pyrazol-5-yl]carbamate;ethane (PubChem CID 169169409) has the molecular formula C27H39F2N3O2 and a molecular weight of 475.62 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl) N-[4-cyclobutyl-1-methyl-3-[1-[(2E)-nona-2,6,8-trien-2-yl]cyclopropyl]pyrazol-5-yl]carbamate;ethane.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl) N-[4-cyclobutyl-1-methyl-3-[1-[(2E)-nona-2,6,8-trien-2-yl]cyclopropyl]pyrazol-5-yl]carbamate;ethane
PubChem CID169169409
Molecular FormulaC27H39F2N3O2
Molecular Weight475.62 g/mol
Exact Mass475.30
IUPAC Name(3,3-difluorocyclobutyl) N-[4-cyclobutyl-1-methyl-3-[1-[(2E)-nona-2,6,8-trien-2-yl]cyclopropyl]pyrazol-5-yl]carbamate;ethane
SMILESC=CC=CCC/C=C(\C)C1(c2nn(C)c(NC(=O)OC3CC(F)(F)C3)c2C2CCC2)CC1.CC
InChIInChI=1S/C25H33F2N3O2.C2H6/c1-4-5-6-7-8-10-17(2)24(13-14-24)21-20(18-11-9-12-18)22(30(3)29-21)28-23(31)32-19-15-25(26,27)16-19;1-2/h4-6,10,18-19H,1,7-9,11-16H2,2-3H3,(H,28,31);1-2H3/b6-5?,17-10+;
InChIKeyLNQWNHVQYVXZGW-BCDOYTFASA-N
XLogP7.56
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.62
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl) N-[4-cyclobutyl-1-methyl-3-[1-[(2E)-nona-2,6,8-trien-2-yl]cyclopropyl]pyrazol-5-yl]carbamate;ethane?
The IUPAC name of (3,3-difluorocyclobutyl) N-[4-cyclobutyl-1-methyl-3-[1-[(2E)-nona-2,6,8-trien-2-yl]cyclopropyl]pyrazol-5-yl]carbamate;ethane (CID 169169409) is (3,3-difluorocyclobutyl) N-[4-cyclobutyl-1-methyl-3-[1-[(2E)-nona-2,6,8-trien-2-yl]cyclopropyl]pyrazol-5-yl]carbamate;ethane.
What is the SMILES notation for (3,3-difluorocyclobutyl) N-[4-cyclobutyl-1-methyl-3-[1-[(2E)-nona-2,6,8-trien-2-yl]cyclopropyl]pyrazol-5-yl]carbamate;ethane?
The canonical SMILES for (3,3-difluorocyclobutyl) N-[4-cyclobutyl-1-methyl-3-[1-[(2E)-nona-2,6,8-trien-2-yl]cyclopropyl]pyrazol-5-yl]carbamate;ethane is C=CC=CCC/C=C(\C)C1(c2nn(C)c(NC(=O)OC3CC(F)(F)C3)c2C2CCC2)CC1.CC.
What is the InChIKey of (3,3-difluorocyclobutyl) N-[4-cyclobutyl-1-methyl-3-[1-[(2E)-nona-2,6,8-trien-2-yl]cyclopropyl]pyrazol-5-yl]carbamate;ethane?
The InChIKey is LNQWNHVQYVXZGW-BCDOYTFASA-N. The full InChI is InChI=1S/C25H33F2N3O2.C2H6/c1-4-5-6-7-8-10-17(2)24(13-14-24)21-20(18-11-9-12-18)22(30(3)29-21)28-23(31)32-19-15-25(26,27)16-19;1-2/h4-6,10,18-19H,1,7-9,11-16H2,2-3H3,(H,28,31);1-2H3/b6-5?,17-10+;.
What are the key properties of (3,3-difluorocyclobutyl) N-[4-cyclobutyl-1-methyl-3-[1-[(2E)-nona-2,6,8-trien-2-yl]cyclopropyl]pyrazol-5-yl]carbamate;ethane?
(3,3-difluorocyclobutyl) N-[4-cyclobutyl-1-methyl-3-[1-[(2E)-nona-2,6,8-trien-2-yl]cyclopropyl]pyrazol-5-yl]carbamate;ethane has a molecular weight of 475.62 g/mol, XLogP of 7.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl) N-[4-cyclobutyl-1-methyl-3-[1-[(2E)-nona-2,6,8-trien-2-yl]cyclopropyl]pyrazol-5-yl]carbamate;ethane is sourced from PubChem (CID 169169409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).