[4-[[[(Z)-2-amino-4-chloro-4-iminobut-2-enoyl]-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] dihydrogen phosphite

C16H20ClFN3O4P — CID 137186012

IUPAC[4-[[[(Z)-2-amino-4-chloro-4-iminobut-2-enoyl]-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] dihydrogen phosphite
SMILES[H]/N=C(Cl)/C=C(\N)C(=O)N(Cc1ccc(OP(O)O)cc1F)CC1CCC1
InChIInChI=1S/C16H20ClFN3O4P/c17-15(20)7-14(19)16(22)21(8-10-2-1-3-10)9-11-4-5-12(6-13(11)18)25-26(23)24/h4-7,10,20,23-24H,1-3,8-9,19H2/b14-7-,20-15-
InChIKeySGMDHUFNSPCOEC-JXEPZIMRSA-N
MW403.78 g/mol
LogP2.60
Rot. Bonds8

About [4-[[[(Z)-2-amino-4-chloro-4-iminobut-2-enoyl]-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] dihydrogen phosphite

[4-[[[(Z)-2-amino-4-chloro-4-iminobut-2-enoyl]-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] dihydrogen phosphite (PubChem CID 137186012) has the molecular formula C16H20ClFN3O4P and a molecular weight of 403.78 g/mol. Its IUPAC name is [4-[[[(Z)-2-amino-4-chloro-4-iminobut-2-enoyl]-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] dihydrogen phosphite.

Molecular Properties

Compound Name[4-[[[(Z)-2-amino-4-chloro-4-iminobut-2-enoyl]-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] dihydrogen phosphite
PubChem CID137186012
Molecular FormulaC16H20ClFN3O4P
Molecular Weight403.78 g/mol
Exact Mass403.09
IUPAC Name[4-[[[(Z)-2-amino-4-chloro-4-iminobut-2-enoyl]-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] dihydrogen phosphite
SMILES[H]/N=C(Cl)/C=C(\N)C(=O)N(Cc1ccc(OP(O)O)cc1F)CC1CCC1
InChIInChI=1S/C16H20ClFN3O4P/c17-15(20)7-14(19)16(22)21(8-10-2-1-3-10)9-11-4-5-12(6-13(11)18)25-26(23)24/h4-7,10,20,23-24H,1-3,8-9,19H2/b14-7-,20-15-
InChIKeySGMDHUFNSPCOEC-JXEPZIMRSA-N
XLogP2.60
TPSA119.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.78
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenoxy]-methylphosphinic acid
CID 118552865
[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] (2R)-2-amino-2-methylbutanoate
CID 161358642
5-chloro-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 73212663
3-fluoro-4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarboximidamide
CID 62547662
N-(cyclobutylmethyl)-5-cyclopropyl-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 73212665
4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarboximidamide
CID 66321784
N-(cyclobutylmethyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5-isocyano-1H-pyrazole-3-carboxamide
CID 162101535
N-benzyl-2-chloro-N-(cyclobutylmethyl)acetamide
CID 166403801
N-(cyclobutylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide
CID 154755982
4-[cyclobutylmethyl(ethyl)amino]-3,5-difluorobenzenecarboximidamide
CID 107399003
2-(2,4-difluorophenyl)-1-(3-ethylcyclohexyl)ethanone
CID 64560411
(Z)-2-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-4-imino-N-[2-(oxolan-3-yl)ethyl]pent-2-enamide
CID 162567104

Frequently Asked Questions

What is the IUPAC name of [4-[[[(Z)-2-amino-4-chloro-4-iminobut-2-enoyl]-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] dihydrogen phosphite?
The IUPAC name of [4-[[[(Z)-2-amino-4-chloro-4-iminobut-2-enoyl]-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] dihydrogen phosphite (CID 137186012) is [4-[[[(Z)-2-amino-4-chloro-4-iminobut-2-enoyl]-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] dihydrogen phosphite.
What is the SMILES notation for [4-[[[(Z)-2-amino-4-chloro-4-iminobut-2-enoyl]-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] dihydrogen phosphite?
The canonical SMILES for [4-[[[(Z)-2-amino-4-chloro-4-iminobut-2-enoyl]-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] dihydrogen phosphite is [H]/N=C(Cl)/C=C(\N)C(=O)N(Cc1ccc(OP(O)O)cc1F)CC1CCC1.
What is the InChIKey of [4-[[[(Z)-2-amino-4-chloro-4-iminobut-2-enoyl]-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] dihydrogen phosphite?
The InChIKey is SGMDHUFNSPCOEC-JXEPZIMRSA-N. The full InChI is InChI=1S/C16H20ClFN3O4P/c17-15(20)7-14(19)16(22)21(8-10-2-1-3-10)9-11-4-5-12(6-13(11)18)25-26(23)24/h4-7,10,20,23-24H,1-3,8-9,19H2/b14-7-,20-15-.
What are the key properties of [4-[[[(Z)-2-amino-4-chloro-4-iminobut-2-enoyl]-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] dihydrogen phosphite?
[4-[[[(Z)-2-amino-4-chloro-4-iminobut-2-enoyl]-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] dihydrogen phosphite has a molecular weight of 403.78 g/mol, XLogP of 2.60, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(Z)-2-amino-4-chloro-4-iminobut-2-enoyl]-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] dihydrogen phosphite is sourced from PubChem (CID 137186012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).