(E)-4-[4-[(2-amino-3,3-dicyclopropylpropanoyl)amino]-3-fluoropyrazol-1-yl]-6,6-difluoro-3-methylhex-2-enimidoyl chloride

C19H25ClF3N5O — CID 168935855

IUPAC(E)-4-[4-[(2-amino-3,3-dicyclopropylpropanoyl)amino]-3-fluoropyrazol-1-yl]-6,6-difluoro-3-methylhex-2-enimidoyl chloride
SMILES[H]/N=C(Cl)/C=C(\C)C(CC(F)F)n1cc(NC(=O)C(N)C(C2CC2)C2CC2)c(F)n1
InChIInChI=1S/C19H25ClF3N5O/c1-9(6-14(20)24)13(7-15(21)22)28-8-12(18(23)27-28)26-19(29)17(25)16(10-2-3-10)11-4-5-11/h6,8,10-11,13,15-17,24H,2-5,7,25H2,1H3,(H,26,29)/b9-6+,24-14-
InChIKeyXLBXHAGCQTXMDM-VUESVVBKSA-N
MW431.89 g/mol
LogP4.08
Rot. Bonds10

About (E)-4-[4-[(2-amino-3,3-dicyclopropylpropanoyl)amino]-3-fluoropyrazol-1-yl]-6,6-difluoro-3-methylhex-2-enimidoyl chloride

(E)-4-[4-[(2-amino-3,3-dicyclopropylpropanoyl)amino]-3-fluoropyrazol-1-yl]-6,6-difluoro-3-methylhex-2-enimidoyl chloride (PubChem CID 168935855) has the molecular formula C19H25ClF3N5O and a molecular weight of 431.89 g/mol. Its IUPAC name is (E)-4-[4-[(2-amino-3,3-dicyclopropylpropanoyl)amino]-3-fluoropyrazol-1-yl]-6,6-difluoro-3-methylhex-2-enimidoyl chloride.

Molecular Properties

Compound Name(E)-4-[4-[(2-amino-3,3-dicyclopropylpropanoyl)amino]-3-fluoropyrazol-1-yl]-6,6-difluoro-3-methylhex-2-enimidoyl chloride
PubChem CID168935855
Molecular FormulaC19H25ClF3N5O
Molecular Weight431.89 g/mol
Exact Mass431.17
IUPAC Name(E)-4-[4-[(2-amino-3,3-dicyclopropylpropanoyl)amino]-3-fluoropyrazol-1-yl]-6,6-difluoro-3-methylhex-2-enimidoyl chloride
SMILES[H]/N=C(Cl)/C=C(\C)C(CC(F)F)n1cc(NC(=O)C(N)C(C2CC2)C2CC2)c(F)n1
InChIInChI=1S/C19H25ClF3N5O/c1-9(6-14(20)24)13(7-15(21)22)28-8-12(18(23)27-28)26-19(29)17(25)16(10-2-3-10)11-4-5-11/h6,8,10-11,13,15-17,24H,2-5,7,25H2,1H3,(H,26,29)/b9-6+,24-14-
InChIKeyXLBXHAGCQTXMDM-VUESVVBKSA-N
XLogP4.08
TPSA96.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.89
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[(2-amino-3,3-dicyclopropylpropanoyl)amino]-3-fluoropyrazol-1-yl]-6,6-difluoro-3-methylhex-2-enimidoyl chloride?
The IUPAC name of (E)-4-[4-[(2-amino-3,3-dicyclopropylpropanoyl)amino]-3-fluoropyrazol-1-yl]-6,6-difluoro-3-methylhex-2-enimidoyl chloride (CID 168935855) is (E)-4-[4-[(2-amino-3,3-dicyclopropylpropanoyl)amino]-3-fluoropyrazol-1-yl]-6,6-difluoro-3-methylhex-2-enimidoyl chloride.
What is the SMILES notation for (E)-4-[4-[(2-amino-3,3-dicyclopropylpropanoyl)amino]-3-fluoropyrazol-1-yl]-6,6-difluoro-3-methylhex-2-enimidoyl chloride?
The canonical SMILES for (E)-4-[4-[(2-amino-3,3-dicyclopropylpropanoyl)amino]-3-fluoropyrazol-1-yl]-6,6-difluoro-3-methylhex-2-enimidoyl chloride is [H]/N=C(Cl)/C=C(\C)C(CC(F)F)n1cc(NC(=O)C(N)C(C2CC2)C2CC2)c(F)n1.
What is the InChIKey of (E)-4-[4-[(2-amino-3,3-dicyclopropylpropanoyl)amino]-3-fluoropyrazol-1-yl]-6,6-difluoro-3-methylhex-2-enimidoyl chloride?
The InChIKey is XLBXHAGCQTXMDM-VUESVVBKSA-N. The full InChI is InChI=1S/C19H25ClF3N5O/c1-9(6-14(20)24)13(7-15(21)22)28-8-12(18(23)27-28)26-19(29)17(25)16(10-2-3-10)11-4-5-11/h6,8,10-11,13,15-17,24H,2-5,7,25H2,1H3,(H,26,29)/b9-6+,24-14-.
What are the key properties of (E)-4-[4-[(2-amino-3,3-dicyclopropylpropanoyl)amino]-3-fluoropyrazol-1-yl]-6,6-difluoro-3-methylhex-2-enimidoyl chloride?
(E)-4-[4-[(2-amino-3,3-dicyclopropylpropanoyl)amino]-3-fluoropyrazol-1-yl]-6,6-difluoro-3-methylhex-2-enimidoyl chloride has a molecular weight of 431.89 g/mol, XLogP of 4.08, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[(2-amino-3,3-dicyclopropylpropanoyl)amino]-3-fluoropyrazol-1-yl]-6,6-difluoro-3-methylhex-2-enimidoyl chloride is sourced from PubChem (CID 168935855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).