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[6-[7-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl] carbamate

C30H25F4N5O5 — CID 175537042

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[6-[7-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl] carbamate
SMILESCCc1c(-c2ncc(OC(N)=O)cc2OC)n(-c2ccc(OCc3ccccc3)c(F)c2)c2c(OC(F)C(F)F)ncnc12
InChIInChI=1S/C30H25F4N5O5/c1-3-19-23-26(29(38-15-37-23)44-28(34)27(32)33)39(25(19)24-22(41-2)12-18(13-36-24)43-30(35)40)17-9-10-21(20(31)11-17)42-14-16-7-5-4-6-8-16/h4-13,15,27-28H,3,14H2,1-2H3,(H2,35,40)
InChIKeyWPJUPHDNIZXKMM-UHFFFAOYSA-N
MW611.55 g/mol
LogP6.17
Rot. Bonds11

About [6-[7-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl] carbamate

[6-[7-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl] carbamate (PubChem CID 175537042) has the molecular formula C30H25F4N5O5 and a molecular weight of 611.55 g/mol. Its IUPAC name is [6-[7-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl] carbamate.

Molecular Properties

Compound Name[6-[7-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl] carbamate
PubChem CID175537042
Molecular FormulaC30H25F4N5O5
Molecular Weight611.55 g/mol
Exact Mass611.18
IUPAC Name[6-[7-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl] carbamate
SMILESCCc1c(-c2ncc(OC(N)=O)cc2OC)n(-c2ccc(OCc3ccccc3)c(F)c2)c2c(OC(F)C(F)F)ncnc12
InChIInChI=1S/C30H25F4N5O5/c1-3-19-23-26(29(38-15-37-23)44-28(34)27(32)33)39(25(19)24-22(41-2)12-18(13-36-24)43-30(35)40)17-9-10-21(20(31)11-17)42-14-16-7-5-4-6-8-16/h4-13,15,27-28H,3,14H2,1-2H3,(H2,35,40)
InChIKeyWPJUPHDNIZXKMM-UHFFFAOYSA-N
XLogP6.17
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.55
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [6-[7-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[7-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl] carbamate?
The IUPAC name of [6-[7-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl] carbamate (CID 175537042) is [6-[7-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl] carbamate.
What is the SMILES notation for [6-[7-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl] carbamate?
The canonical SMILES for [6-[7-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl] carbamate is CCc1c(-c2ncc(OC(N)=O)cc2OC)n(-c2ccc(OCc3ccccc3)c(F)c2)c2c(OC(F)C(F)F)ncnc12.
What is the InChIKey of [6-[7-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl] carbamate?
The InChIKey is WPJUPHDNIZXKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N5O5/c1-3-19-23-26(29(38-15-37-23)44-28(34)27(32)33)39(25(19)24-22(41-2)12-18(13-36-24)43-30(35)40)17-9-10-21(20(31)11-17)42-14-16-7-5-4-6-8-16/h4-13,15,27-28H,3,14H2,1-2H3,(H2,35,40).
What are the key properties of [6-[7-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl] carbamate?
[6-[7-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl] carbamate has a molecular weight of 611.55 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[7-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl] carbamate is sourced from PubChem (CID 175537042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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