[3-[3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate

C35H45FN7O8P — CID 169142478

IUPAC[3-[3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESCOCc1cc2c(Nc3cc(C4CC(F)C(OC(=O)NC5(C)CC5)C4)nn3COC(=O)CC(C)(C)c3c(C)cc(C)cc3OP(O)O)nccn2n1
InChIInChI=1S/C35H45FN7O8P/c1-20-11-21(2)31(28(12-20)51-52(46)47)34(3,4)17-30(44)49-19-43-29(38-32-26-15-23(18-48-6)40-42(26)10-9-37-32)16-25(41-43)22-13-24(36)27(14-22)50-33(45)39-35(5)7-8-35/h9-12,15-16,22,24,27,46-47H,7-8,13-14,17-19H2,1-6H3,(H,37,38)(H,39,45)
InChIKeyLQDIHPWCMJGNJH-UHFFFAOYSA-N
MW741.76 g/mol
LogP5.75
Rot. Bonds14

About [3-[3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate

[3-[3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate (PubChem CID 169142478) has the molecular formula C35H45FN7O8P and a molecular weight of 741.76 g/mol. Its IUPAC name is [3-[3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[3-[3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate
PubChem CID169142478
Molecular FormulaC35H45FN7O8P
Molecular Weight741.76 g/mol
Exact Mass741.31
IUPAC Name[3-[3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESCOCc1cc2c(Nc3cc(C4CC(F)C(OC(=O)NC5(C)CC5)C4)nn3COC(=O)CC(C)(C)c3c(C)cc(C)cc3OP(O)O)nccn2n1
InChIInChI=1S/C35H45FN7O8P/c1-20-11-21(2)31(28(12-20)51-52(46)47)34(3,4)17-30(44)49-19-43-29(38-32-26-15-23(18-48-6)40-42(26)10-9-37-32)16-25(41-43)22-13-24(36)27(14-22)50-33(45)39-35(5)7-8-35/h9-12,15-16,22,24,27,46-47H,7-8,13-14,17-19H2,1-6H3,(H,37,38)(H,39,45)
InChIKeyLQDIHPWCMJGNJH-UHFFFAOYSA-N
XLogP5.75
TPSA183.59 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.76
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The IUPAC name of [3-[3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate (CID 169142478) is [3-[3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate.
What is the SMILES notation for [3-[3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The canonical SMILES for [3-[3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate is COCc1cc2c(Nc3cc(C4CC(F)C(OC(=O)NC5(C)CC5)C4)nn3COC(=O)CC(C)(C)c3c(C)cc(C)cc3OP(O)O)nccn2n1.
What is the InChIKey of [3-[3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The InChIKey is LQDIHPWCMJGNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45FN7O8P/c1-20-11-21(2)31(28(12-20)51-52(46)47)34(3,4)17-30(44)49-19-43-29(38-32-26-15-23(18-48-6)40-42(26)10-9-37-32)16-25(41-43)22-13-24(36)27(14-22)50-33(45)39-35(5)7-8-35/h9-12,15-16,22,24,27,46-47H,7-8,13-14,17-19H2,1-6H3,(H,37,38)(H,39,45).
What are the key properties of [3-[3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
[3-[3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate has a molecular weight of 741.76 g/mol, XLogP of 5.75, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate is sourced from PubChem (CID 169142478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).