[4-[2-[amino-[(Z)-2-aminoethenyl]amino]phenyl]sulfanyl-2-methylpyrrolidin-1-yl]-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropyl]methanone

C22H25ClFN5OS — CID 144576723

IUPAC[4-[2-[amino-[(Z)-2-aminoethenyl]amino]phenyl]sulfanyl-2-methylpyrrolidin-1-yl]-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropyl]methanone
SMILESCC1CC(Sc2ccccc2N(N)/C=C\N)CN1C(=O)C1(c2ncc(Cl)cc2F)CC1
InChIInChI=1S/C22H25ClFN5OS/c1-14-10-16(31-19-5-3-2-4-18(19)29(26)9-8-25)13-28(14)21(30)22(6-7-22)20-17(24)11-15(23)12-27-20/h2-5,8-9,11-12,14,16H,6-7,10,13,25-26H2,1H3/b9-8-
InChIKeyGDXMTOIXDHEIPB-HJWRWDBZSA-N
MW461.99 g/mol
LogP3.80
Rot. Bonds6

About [4-[2-[amino-[(Z)-2-aminoethenyl]amino]phenyl]sulfanyl-2-methylpyrrolidin-1-yl]-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropyl]methanone

[4-[2-[amino-[(Z)-2-aminoethenyl]amino]phenyl]sulfanyl-2-methylpyrrolidin-1-yl]-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropyl]methanone (PubChem CID 144576723) has the molecular formula C22H25ClFN5OS and a molecular weight of 461.99 g/mol. Its IUPAC name is [4-[2-[amino-[(Z)-2-aminoethenyl]amino]phenyl]sulfanyl-2-methylpyrrolidin-1-yl]-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[2-[amino-[(Z)-2-aminoethenyl]amino]phenyl]sulfanyl-2-methylpyrrolidin-1-yl]-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropyl]methanone
PubChem CID144576723
Molecular FormulaC22H25ClFN5OS
Molecular Weight461.99 g/mol
Exact Mass461.15
IUPAC Name[4-[2-[amino-[(Z)-2-aminoethenyl]amino]phenyl]sulfanyl-2-methylpyrrolidin-1-yl]-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropyl]methanone
SMILESCC1CC(Sc2ccccc2N(N)/C=C\N)CN1C(=O)C1(c2ncc(Cl)cc2F)CC1
InChIInChI=1S/C22H25ClFN5OS/c1-14-10-16(31-19-5-3-2-4-18(19)29(26)9-8-25)13-28(14)21(30)22(6-7-22)20-17(24)11-15(23)12-27-20/h2-5,8-9,11-12,14,16H,6-7,10,13,25-26H2,1H3/b9-8-
InChIKeyGDXMTOIXDHEIPB-HJWRWDBZSA-N
XLogP3.80
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 [4-[2-[amino-[(Z)-2-aminoethenyl]amino]phenyl]sulfanyl-2-methylpyrrolidin-1-yl]-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropyl]methanone?
The IUPAC name of [4-[2-[amino-[(Z)-2-aminoethenyl]amino]phenyl]sulfanyl-2-methylpyrrolidin-1-yl]-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropyl]methanone (CID 144576723) is [4-[2-[amino-[(Z)-2-aminoethenyl]amino]phenyl]sulfanyl-2-methylpyrrolidin-1-yl]-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropyl]methanone.
What is the SMILES notation for [4-[2-[amino-[(Z)-2-aminoethenyl]amino]phenyl]sulfanyl-2-methylpyrrolidin-1-yl]-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropyl]methanone?
The canonical SMILES for [4-[2-[amino-[(Z)-2-aminoethenyl]amino]phenyl]sulfanyl-2-methylpyrrolidin-1-yl]-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropyl]methanone is CC1CC(Sc2ccccc2N(N)/C=C\N)CN1C(=O)C1(c2ncc(Cl)cc2F)CC1.
What is the InChIKey of [4-[2-[amino-[(Z)-2-aminoethenyl]amino]phenyl]sulfanyl-2-methylpyrrolidin-1-yl]-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropyl]methanone?
The InChIKey is GDXMTOIXDHEIPB-HJWRWDBZSA-N. The full InChI is InChI=1S/C22H25ClFN5OS/c1-14-10-16(31-19-5-3-2-4-18(19)29(26)9-8-25)13-28(14)21(30)22(6-7-22)20-17(24)11-15(23)12-27-20/h2-5,8-9,11-12,14,16H,6-7,10,13,25-26H2,1H3/b9-8-.
What are the key properties of [4-[2-[amino-[(Z)-2-aminoethenyl]amino]phenyl]sulfanyl-2-methylpyrrolidin-1-yl]-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropyl]methanone?
[4-[2-[amino-[(Z)-2-aminoethenyl]amino]phenyl]sulfanyl-2-methylpyrrolidin-1-yl]-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropyl]methanone has a molecular weight of 461.99 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[amino-[(Z)-2-aminoethenyl]amino]phenyl]sulfanyl-2-methylpyrrolidin-1-yl]-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropyl]methanone is sourced from PubChem (CID 144576723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).