N-[1-[2-(1,1-difluoroethyl)-6-(3-methoxycyclobutyl)oxypyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide

C22H25F2N5O3 — CID 177282298

IUPACN-[1-[2-(1,1-difluoroethyl)-6-(3-methoxycyclobutyl)oxypyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide
SMILESCCc1cn(-c2cc(OC3CC(OC)C3)nc(C(C)(F)F)n2)c2cc(NC(C)=O)ncc12
InChIInChI=1S/C22H25F2N5O3/c1-5-13-11-29(17-8-18(26-12(2)30)25-10-16(13)17)19-9-20(28-21(27-19)22(3,23)24)32-15-6-14(7-15)31-4/h8-11,14-15H,5-7H2,1-4H3,(H,25,26,30)
InChIKeyZJWQSSYYWRWOSB-UHFFFAOYSA-N
MW445.47 g/mol
LogP4.00
Rot. Bonds7

About N-[1-[2-(1,1-difluoroethyl)-6-(3-methoxycyclobutyl)oxypyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide

N-[1-[2-(1,1-difluoroethyl)-6-(3-methoxycyclobutyl)oxypyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide (PubChem CID 177282298) has the molecular formula C22H25F2N5O3 and a molecular weight of 445.47 g/mol. Its IUPAC name is N-[1-[2-(1,1-difluoroethyl)-6-(3-methoxycyclobutyl)oxypyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-(1,1-difluoroethyl)-6-(3-methoxycyclobutyl)oxypyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide
PubChem CID177282298
Molecular FormulaC22H25F2N5O3
Molecular Weight445.47 g/mol
Exact Mass445.19
IUPAC NameN-[1-[2-(1,1-difluoroethyl)-6-(3-methoxycyclobutyl)oxypyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide
SMILESCCc1cn(-c2cc(OC3CC(OC)C3)nc(C(C)(F)F)n2)c2cc(NC(C)=O)ncc12
InChIInChI=1S/C22H25F2N5O3/c1-5-13-11-29(17-8-18(26-12(2)30)25-10-16(13)17)19-9-20(28-21(27-19)22(3,23)24)32-15-6-14(7-15)31-4/h8-11,14-15H,5-7H2,1-4H3,(H,25,26,30)
InChIKeyZJWQSSYYWRWOSB-UHFFFAOYSA-N
XLogP4.00
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1,1-difluoroethyl)-6-(3-methoxycyclobutyl)oxypyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide?
The IUPAC name of N-[1-[2-(1,1-difluoroethyl)-6-(3-methoxycyclobutyl)oxypyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide (CID 177282298) is N-[1-[2-(1,1-difluoroethyl)-6-(3-methoxycyclobutyl)oxypyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide.
What is the SMILES notation for N-[1-[2-(1,1-difluoroethyl)-6-(3-methoxycyclobutyl)oxypyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide?
The canonical SMILES for N-[1-[2-(1,1-difluoroethyl)-6-(3-methoxycyclobutyl)oxypyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide is CCc1cn(-c2cc(OC3CC(OC)C3)nc(C(C)(F)F)n2)c2cc(NC(C)=O)ncc12.
What is the InChIKey of N-[1-[2-(1,1-difluoroethyl)-6-(3-methoxycyclobutyl)oxypyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide?
The InChIKey is ZJWQSSYYWRWOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O3/c1-5-13-11-29(17-8-18(26-12(2)30)25-10-16(13)17)19-9-20(28-21(27-19)22(3,23)24)32-15-6-14(7-15)31-4/h8-11,14-15H,5-7H2,1-4H3,(H,25,26,30).
What are the key properties of N-[1-[2-(1,1-difluoroethyl)-6-(3-methoxycyclobutyl)oxypyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide?
N-[1-[2-(1,1-difluoroethyl)-6-(3-methoxycyclobutyl)oxypyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide has a molecular weight of 445.47 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1,1-difluoroethyl)-6-(3-methoxycyclobutyl)oxypyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide is sourced from PubChem (CID 177282298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).