N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[dimethylamino(iodophosphanyl)amino]-5-formyl-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide

C22H25F2IN5O2PS — CID 142329780

IUPACN-[4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[dimethylamino(iodophosphanyl)amino]-5-formyl-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCSc1cc(C2CC2)ccc1Nc1cc(NC(=O)C2CC2(F)F)nc(N(PI)N(C)C)c1C=O
InChIInChI=1S/C22H25F2IN5O2PS/c1-29(2)30(33-25)20-14(11-31)17(9-19(27-20)28-21(32)15-10-22(15,23)24)26-16-7-6-13(12-4-5-12)8-18(16)34-3/h6-9,11-12,15,33H,4-5,10H2,1-3H3,(H2,26,27,28,32)
InChIKeyJWKNUWVZPDXHHX-UHFFFAOYSA-N
MW619.42 g/mol
LogP6.06
Rot. Bonds10

About N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[dimethylamino(iodophosphanyl)amino]-5-formyl-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide

N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[dimethylamino(iodophosphanyl)amino]-5-formyl-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 142329780) has the molecular formula C22H25F2IN5O2PS and a molecular weight of 619.42 g/mol. Its IUPAC name is N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[dimethylamino(iodophosphanyl)amino]-5-formyl-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[dimethylamino(iodophosphanyl)amino]-5-formyl-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID142329780
Molecular FormulaC22H25F2IN5O2PS
Molecular Weight619.42 g/mol
Exact Mass619.05
IUPAC NameN-[4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[dimethylamino(iodophosphanyl)amino]-5-formyl-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCSc1cc(C2CC2)ccc1Nc1cc(NC(=O)C2CC2(F)F)nc(N(PI)N(C)C)c1C=O
InChIInChI=1S/C22H25F2IN5O2PS/c1-29(2)30(33-25)20-14(11-31)17(9-19(27-20)28-21(32)15-10-22(15,23)24)26-16-7-6-13(12-4-5-12)8-18(16)34-3/h6-9,11-12,15,33H,4-5,10H2,1-3H3,(H2,26,27,28,32)
InChIKeyJWKNUWVZPDXHHX-UHFFFAOYSA-N
XLogP6.06
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.42
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[dimethylamino(iodophosphanyl)amino]-5-formyl-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[dimethylamino(iodophosphanyl)amino]-5-formyl-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide (CID 142329780) is N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[dimethylamino(iodophosphanyl)amino]-5-formyl-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[dimethylamino(iodophosphanyl)amino]-5-formyl-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[dimethylamino(iodophosphanyl)amino]-5-formyl-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide is CSc1cc(C2CC2)ccc1Nc1cc(NC(=O)C2CC2(F)F)nc(N(PI)N(C)C)c1C=O.
What is the InChIKey of N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[dimethylamino(iodophosphanyl)amino]-5-formyl-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is JWKNUWVZPDXHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2IN5O2PS/c1-29(2)30(33-25)20-14(11-31)17(9-19(27-20)28-21(32)15-10-22(15,23)24)26-16-7-6-13(12-4-5-12)8-18(16)34-3/h6-9,11-12,15,33H,4-5,10H2,1-3H3,(H2,26,27,28,32).
What are the key properties of N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[dimethylamino(iodophosphanyl)amino]-5-formyl-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide?
N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[dimethylamino(iodophosphanyl)amino]-5-formyl-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 619.42 g/mol, XLogP of 6.06, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[dimethylamino(iodophosphanyl)amino]-5-formyl-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 142329780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).