6-[[(Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-5,5,5-trifluoropent-2-enoyl]amino]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide

C21H21ClF3N5O4 — CID 143098836

IUPAC6-[[(Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-5,5,5-trifluoropent-2-enoyl]amino]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
SMILESCC(C)NC(=O)c1cc2c(cc1NC(=O)/C(=C/CC(F)(F)F)N(N)c1ncccc1Cl)OCO2
InChIInChI=1S/C21H21ClF3N5O4/c1-11(2)28-19(31)12-8-16-17(34-10-33-16)9-14(12)29-20(32)15(5-6-21(23,24)25)30(26)18-13(22)4-3-7-27-18/h3-5,7-9,11H,6,10,26H2,1-2H3,(H,28,31)(H,29,32)/b15-5-
InChIKeyHPKQOORQYISCTJ-WCSRMQSCSA-N
MW499.88 g/mol
LogP3.76
Rot. Bonds7

About 6-[[(Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-5,5,5-trifluoropent-2-enoyl]amino]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide

6-[[(Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-5,5,5-trifluoropent-2-enoyl]amino]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide (PubChem CID 143098836) has the molecular formula C21H21ClF3N5O4 and a molecular weight of 499.88 g/mol. Its IUPAC name is 6-[[(Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-5,5,5-trifluoropent-2-enoyl]amino]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-[[(Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-5,5,5-trifluoropent-2-enoyl]amino]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
PubChem CID143098836
Molecular FormulaC21H21ClF3N5O4
Molecular Weight499.88 g/mol
Exact Mass499.12
IUPAC Name6-[[(Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-5,5,5-trifluoropent-2-enoyl]amino]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
SMILESCC(C)NC(=O)c1cc2c(cc1NC(=O)/C(=C/CC(F)(F)F)N(N)c1ncccc1Cl)OCO2
InChIInChI=1S/C21H21ClF3N5O4/c1-11(2)28-19(31)12-8-16-17(34-10-33-16)9-14(12)29-20(32)15(5-6-21(23,24)25)30(26)18-13(22)4-3-7-27-18/h3-5,7-9,11H,6,10,26H2,1-2H3,(H,28,31)(H,29,32)/b15-5-
InChIKeyHPKQOORQYISCTJ-WCSRMQSCSA-N
XLogP3.76
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.88
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-5,5,5-trifluoropent-2-enoyl]amino]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-[[(Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-5,5,5-trifluoropent-2-enoyl]amino]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide (CID 143098836) is 6-[[(Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-5,5,5-trifluoropent-2-enoyl]amino]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-[[(Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-5,5,5-trifluoropent-2-enoyl]amino]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-[[(Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-5,5,5-trifluoropent-2-enoyl]amino]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide is CC(C)NC(=O)c1cc2c(cc1NC(=O)/C(=C/CC(F)(F)F)N(N)c1ncccc1Cl)OCO2.
What is the InChIKey of 6-[[(Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-5,5,5-trifluoropent-2-enoyl]amino]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide?
The InChIKey is HPKQOORQYISCTJ-WCSRMQSCSA-N. The full InChI is InChI=1S/C21H21ClF3N5O4/c1-11(2)28-19(31)12-8-16-17(34-10-33-16)9-14(12)29-20(32)15(5-6-21(23,24)25)30(26)18-13(22)4-3-7-27-18/h3-5,7-9,11H,6,10,26H2,1-2H3,(H,28,31)(H,29,32)/b15-5-.
What are the key properties of 6-[[(Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-5,5,5-trifluoropent-2-enoyl]amino]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide?
6-[[(Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-5,5,5-trifluoropent-2-enoyl]amino]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide has a molecular weight of 499.88 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-5,5,5-trifluoropent-2-enoyl]amino]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 143098836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).