[5-(2-fluoro-6-methoxyphenyl)-2-oxo-[1,3,2]dioxaphospholo[4,5-d]pyrimidin-2-yl] N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]carbamate

C23H22F2N5O7P — CID 166059106

IUPAC[5-(2-fluoro-6-methoxyphenyl)-2-oxo-[1,3,2]dioxaphospholo[4,5-d]pyrimidin-2-yl] N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]carbamate
SMILESCOc1cccc(F)c1-c1ncc2c(n1)OP(=O)(OC(=O)Nc1cc(F)ccc1N1C[C@@H](N)C[C@H]1CO)O2
InChIInChI=1S/C23H22F2N5O7P/c1-34-18-4-2-3-15(25)20(18)21-27-9-19-22(29-21)36-38(33,35-19)37-23(32)28-16-7-12(24)5-6-17(16)30-10-13(26)8-14(30)11-31/h2-7,9,13-14,31H,8,10-11,26H2,1H3,(H,28,32)/t13-,14-,38?/m0/s1
InChIKeyXDXUAVPOYNJOKA-XXNPOOBYSA-N
MW549.43 g/mol
LogP3.46
Rot. Bonds6

About [5-(2-fluoro-6-methoxyphenyl)-2-oxo-[1,3,2]dioxaphospholo[4,5-d]pyrimidin-2-yl] N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]carbamate

[5-(2-fluoro-6-methoxyphenyl)-2-oxo-[1,3,2]dioxaphospholo[4,5-d]pyrimidin-2-yl] N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]carbamate (PubChem CID 166059106) has the molecular formula C23H22F2N5O7P and a molecular weight of 549.43 g/mol. Its IUPAC name is [5-(2-fluoro-6-methoxyphenyl)-2-oxo-[1,3,2]dioxaphospholo[4,5-d]pyrimidin-2-yl] N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]carbamate.

Molecular Properties

Compound Name[5-(2-fluoro-6-methoxyphenyl)-2-oxo-[1,3,2]dioxaphospholo[4,5-d]pyrimidin-2-yl] N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]carbamate
PubChem CID166059106
Molecular FormulaC23H22F2N5O7P
Molecular Weight549.43 g/mol
Exact Mass549.12
IUPAC Name[5-(2-fluoro-6-methoxyphenyl)-2-oxo-[1,3,2]dioxaphospholo[4,5-d]pyrimidin-2-yl] N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]carbamate
SMILESCOc1cccc(F)c1-c1ncc2c(n1)OP(=O)(OC(=O)Nc1cc(F)ccc1N1C[C@@H](N)C[C@H]1CO)O2
InChIInChI=1S/C23H22F2N5O7P/c1-34-18-4-2-3-15(25)20(18)21-27-9-19-22(29-21)36-38(33,35-19)37-23(32)28-16-7-12(24)5-6-17(16)30-10-13(26)8-14(30)11-31/h2-7,9,13-14,31H,8,10-11,26H2,1H3,(H,28,32)/t13-,14-,38?/m0/s1
InChIKeyXDXUAVPOYNJOKA-XXNPOOBYSA-N
XLogP3.46
TPSA158.36 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.43
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [5-(2-fluoro-6-methoxyphenyl)-2-oxo-[1,3,2]dioxaphospholo[4,5-d]pyrimidin-2-yl] N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]carbamate with MolForge

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Related Compounds

N-[5-fluoro-2-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 139445980
5-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 163404622
2-[3-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]-3-fluorobenzonitrile
CID 157438774
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 171344643
2-(2-fluoro-6-methoxyphenyl)-N-(5-fluoro-2-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 139446103
N-[2-[(3S)-3-[(S)-amino(hydroxy)methyl]pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 163404621
N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3-cyano-2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 155922402
N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-cyclopropyl-6-fluorophenyl)pyrimidine-4-carboxamide
CID 139445936
N-[2-[4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3,6-difluoro-2-methoxyphenyl)pyrimidine-4-carboxamide
CID 139445923
N-[2-[(2S,4S)-4-amino-2-(1-hydroxycyclopropyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 139434414
N-[2-[(2S,4S)-4-amino-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 139445870
2-[6-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-cyclobutyl-2-pyridinyl]-4-(2-fluoro-6-methoxyphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 166452246

Frequently Asked Questions

What is the IUPAC name of [5-(2-fluoro-6-methoxyphenyl)-2-oxo-[1,3,2]dioxaphospholo[4,5-d]pyrimidin-2-yl] N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]carbamate?
The IUPAC name of [5-(2-fluoro-6-methoxyphenyl)-2-oxo-[1,3,2]dioxaphospholo[4,5-d]pyrimidin-2-yl] N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]carbamate (CID 166059106) is [5-(2-fluoro-6-methoxyphenyl)-2-oxo-[1,3,2]dioxaphospholo[4,5-d]pyrimidin-2-yl] N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]carbamate.
What is the SMILES notation for [5-(2-fluoro-6-methoxyphenyl)-2-oxo-[1,3,2]dioxaphospholo[4,5-d]pyrimidin-2-yl] N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]carbamate?
The canonical SMILES for [5-(2-fluoro-6-methoxyphenyl)-2-oxo-[1,3,2]dioxaphospholo[4,5-d]pyrimidin-2-yl] N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]carbamate is COc1cccc(F)c1-c1ncc2c(n1)OP(=O)(OC(=O)Nc1cc(F)ccc1N1C[C@@H](N)C[C@H]1CO)O2.
What is the InChIKey of [5-(2-fluoro-6-methoxyphenyl)-2-oxo-[1,3,2]dioxaphospholo[4,5-d]pyrimidin-2-yl] N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]carbamate?
The InChIKey is XDXUAVPOYNJOKA-XXNPOOBYSA-N. The full InChI is InChI=1S/C23H22F2N5O7P/c1-34-18-4-2-3-15(25)20(18)21-27-9-19-22(29-21)36-38(33,35-19)37-23(32)28-16-7-12(24)5-6-17(16)30-10-13(26)8-14(30)11-31/h2-7,9,13-14,31H,8,10-11,26H2,1H3,(H,28,32)/t13-,14-,38?/m0/s1.
What are the key properties of [5-(2-fluoro-6-methoxyphenyl)-2-oxo-[1,3,2]dioxaphospholo[4,5-d]pyrimidin-2-yl] N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]carbamate?
[5-(2-fluoro-6-methoxyphenyl)-2-oxo-[1,3,2]dioxaphospholo[4,5-d]pyrimidin-2-yl] N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]carbamate has a molecular weight of 549.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-fluoro-6-methoxyphenyl)-2-oxo-[1,3,2]dioxaphospholo[4,5-d]pyrimidin-2-yl] N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]carbamate is sourced from PubChem (CID 166059106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).