N-[(2-fluoro-3-methoxy-6-methylphenyl)methyl]-3-(3-methyloxetan-3-yl)-1-[[4-[(2-oxo-5-phosphanyl-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

C30H32FN4O4P — CID 170410474

IUPACN-[(2-fluoro-3-methoxy-6-methylphenyl)methyl]-3-(3-methyloxetan-3-yl)-1-[[4-[(2-oxo-5-phosphanyl-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOc1ccc(C)c(CNC(=O)c2cn(Cc3ccc(Cn4cc(P)ccc4=O)cc3)nc2C2(C)COC2)c1F
InChIInChI=1S/C30H32FN4O4P/c1-19-4-10-25(38-3)27(31)23(19)12-32-29(37)24-16-35(33-28(24)30(2)17-39-18-30)14-21-7-5-20(6-8-21)13-34-15-22(40)9-11-26(34)36/h4-11,15-16H,12-14,17-18,40H2,1-3H3,(H,32,37)
InChIKeyFYOSLSJBLGJELD-UHFFFAOYSA-N
MW562.58 g/mol
LogP3.32
Rot. Bonds9

About N-[(2-fluoro-3-methoxy-6-methylphenyl)methyl]-3-(3-methyloxetan-3-yl)-1-[[4-[(2-oxo-5-phosphanyl-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

N-[(2-fluoro-3-methoxy-6-methylphenyl)methyl]-3-(3-methyloxetan-3-yl)-1-[[4-[(2-oxo-5-phosphanyl-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 170410474) has the molecular formula C30H32FN4O4P and a molecular weight of 562.58 g/mol. Its IUPAC name is N-[(2-fluoro-3-methoxy-6-methylphenyl)methyl]-3-(3-methyloxetan-3-yl)-1-[[4-[(2-oxo-5-phosphanyl-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-fluoro-3-methoxy-6-methylphenyl)methyl]-3-(3-methyloxetan-3-yl)-1-[[4-[(2-oxo-5-phosphanyl-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID170410474
Molecular FormulaC30H32FN4O4P
Molecular Weight562.58 g/mol
Exact Mass562.21
IUPAC NameN-[(2-fluoro-3-methoxy-6-methylphenyl)methyl]-3-(3-methyloxetan-3-yl)-1-[[4-[(2-oxo-5-phosphanyl-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOc1ccc(C)c(CNC(=O)c2cn(Cc3ccc(Cn4cc(P)ccc4=O)cc3)nc2C2(C)COC2)c1F
InChIInChI=1S/C30H32FN4O4P/c1-19-4-10-25(38-3)27(31)23(19)12-32-29(37)24-16-35(33-28(24)30(2)17-39-18-30)14-21-7-5-20(6-8-21)13-34-15-22(40)9-11-26(34)36/h4-11,15-16H,12-14,17-18,40H2,1-3H3,(H,32,37)
InChIKeyFYOSLSJBLGJELD-UHFFFAOYSA-N
XLogP3.32
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.58
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-3-methoxy-6-methylphenyl)methyl]-3-(3-methyloxetan-3-yl)-1-[[4-[(2-oxo-5-phosphanyl-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(2-fluoro-3-methoxy-6-methylphenyl)methyl]-3-(3-methyloxetan-3-yl)-1-[[4-[(2-oxo-5-phosphanyl-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 170410474) is N-[(2-fluoro-3-methoxy-6-methylphenyl)methyl]-3-(3-methyloxetan-3-yl)-1-[[4-[(2-oxo-5-phosphanyl-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2-fluoro-3-methoxy-6-methylphenyl)methyl]-3-(3-methyloxetan-3-yl)-1-[[4-[(2-oxo-5-phosphanyl-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(2-fluoro-3-methoxy-6-methylphenyl)methyl]-3-(3-methyloxetan-3-yl)-1-[[4-[(2-oxo-5-phosphanyl-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is COc1ccc(C)c(CNC(=O)c2cn(Cc3ccc(Cn4cc(P)ccc4=O)cc3)nc2C2(C)COC2)c1F.
What is the InChIKey of N-[(2-fluoro-3-methoxy-6-methylphenyl)methyl]-3-(3-methyloxetan-3-yl)-1-[[4-[(2-oxo-5-phosphanyl-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is FYOSLSJBLGJELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN4O4P/c1-19-4-10-25(38-3)27(31)23(19)12-32-29(37)24-16-35(33-28(24)30(2)17-39-18-30)14-21-7-5-20(6-8-21)13-34-15-22(40)9-11-26(34)36/h4-11,15-16H,12-14,17-18,40H2,1-3H3,(H,32,37).
What are the key properties of N-[(2-fluoro-3-methoxy-6-methylphenyl)methyl]-3-(3-methyloxetan-3-yl)-1-[[4-[(2-oxo-5-phosphanyl-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[(2-fluoro-3-methoxy-6-methylphenyl)methyl]-3-(3-methyloxetan-3-yl)-1-[[4-[(2-oxo-5-phosphanyl-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 562.58 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-3-methoxy-6-methylphenyl)methyl]-3-(3-methyloxetan-3-yl)-1-[[4-[(2-oxo-5-phosphanyl-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 170410474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).