propan-2-yl 4-[[(E)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-[difluoro(phosphanyl)methyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C26H29F8N6O2P — CID 143119777

IUPACpropan-2-yl 4-[[(E)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-[difluoro(phosphanyl)methyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCC(C)OC(=O)N1c2ccc(C(F)(F)P)nc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)/C(N)=N/N)CC1C1CC1
InChIInChI=1S/C26H29F8N6O2P/c1-12(2)42-23(41)40-17-5-6-20(26(33,34)43)37-21(17)19(10-18(40)14-3-4-14)39(22(35)38-36)11-13-7-15(24(27,28)29)9-16(8-13)25(30,31)32/h5-9,12,14,18-19H,3-4,10-11,36,43H2,1-2H3,(H2,35,38)
InChIKeyIOFIXGJYZSRONF-UHFFFAOYSA-N
MW640.52 g/mol
LogP6.31
Rot. Bonds6

About propan-2-yl 4-[[(E)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-[difluoro(phosphanyl)methyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

propan-2-yl 4-[[(E)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-[difluoro(phosphanyl)methyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 143119777) has the molecular formula C26H29F8N6O2P and a molecular weight of 640.52 g/mol. Its IUPAC name is propan-2-yl 4-[[(E)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-[difluoro(phosphanyl)methyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[(E)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-[difluoro(phosphanyl)methyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID143119777
Molecular FormulaC26H29F8N6O2P
Molecular Weight640.52 g/mol
Exact Mass640.20
IUPAC Namepropan-2-yl 4-[[(E)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-[difluoro(phosphanyl)methyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCC(C)OC(=O)N1c2ccc(C(F)(F)P)nc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)/C(N)=N/N)CC1C1CC1
InChIInChI=1S/C26H29F8N6O2P/c1-12(2)42-23(41)40-17-5-6-20(26(33,34)43)37-21(17)19(10-18(40)14-3-4-14)39(22(35)38-36)11-13-7-15(24(27,28)29)9-16(8-13)25(30,31)32/h5-9,12,14,18-19H,3-4,10-11,36,43H2,1-2H3,(H2,35,38)
InChIKeyIOFIXGJYZSRONF-UHFFFAOYSA-N
XLogP6.31
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.52
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 propan-2-yl 4-[[(E)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-[difluoro(phosphanyl)methyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[(E)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-[difluoro(phosphanyl)methyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 143119777) is propan-2-yl 4-[[(E)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-[difluoro(phosphanyl)methyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[(E)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-[difluoro(phosphanyl)methyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[(E)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-[difluoro(phosphanyl)methyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CC(C)OC(=O)N1c2ccc(C(F)(F)P)nc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)/C(N)=N/N)CC1C1CC1.
What is the InChIKey of propan-2-yl 4-[[(E)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-[difluoro(phosphanyl)methyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is IOFIXGJYZSRONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F8N6O2P/c1-12(2)42-23(41)40-17-5-6-20(26(33,34)43)37-21(17)19(10-18(40)14-3-4-14)39(22(35)38-36)11-13-7-15(24(27,28)29)9-16(8-13)25(30,31)32/h5-9,12,14,18-19H,3-4,10-11,36,43H2,1-2H3,(H2,35,38).
What are the key properties of propan-2-yl 4-[[(E)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-[difluoro(phosphanyl)methyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
propan-2-yl 4-[[(E)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-[difluoro(phosphanyl)methyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 640.52 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[(E)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-[difluoro(phosphanyl)methyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 143119777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).