N-[1-[2-(1,1-difluoroethyl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide

C20H19F2N7O — CID 170577849

IUPACN-[1-[2-(1,1-difluoroethyl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide
SMILESCCc1cn(-c2cc(-c3ccn[nH]3)nc(C(C)(F)F)n2)c2cc(NC(C)=O)ncc12
InChIInChI=1S/C20H19F2N7O/c1-4-12-10-29(16-8-17(25-11(2)30)23-9-13(12)16)18-7-15(14-5-6-24-28-14)26-19(27-18)20(3,21)22/h5-10H,4H2,1-3H3,(H,24,28)(H,23,25,30)
InChIKeyHIBUKJSMDAOOMD-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.84
Rot. Bonds5

About N-[1-[2-(1,1-difluoroethyl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide

N-[1-[2-(1,1-difluoroethyl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide (PubChem CID 170577849) has the molecular formula C20H19F2N7O and a molecular weight of 411.42 g/mol. Its IUPAC name is N-[1-[2-(1,1-difluoroethyl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-(1,1-difluoroethyl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide
PubChem CID170577849
Molecular FormulaC20H19F2N7O
Molecular Weight411.42 g/mol
Exact Mass411.16
IUPAC NameN-[1-[2-(1,1-difluoroethyl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide
SMILESCCc1cn(-c2cc(-c3ccn[nH]3)nc(C(C)(F)F)n2)c2cc(NC(C)=O)ncc12
InChIInChI=1S/C20H19F2N7O/c1-4-12-10-29(16-8-17(25-11(2)30)23-9-13(12)16)18-7-15(14-5-6-24-28-14)26-19(27-18)20(3,21)22/h5-10H,4H2,1-3H3,(H,24,28)(H,23,25,30)
InChIKeyHIBUKJSMDAOOMD-UHFFFAOYSA-N
XLogP3.84
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[2-(1,1-difluoroethyl)-6-(oxetan-3-ylamino)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide
CID 170576817
N-[1-[2-(1,1-difluoroethyl)-6-(3-methoxycyclobutyl)oxypyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide
CID 177282298
N-[3-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 177028709
N-[3-bromo-1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide
CID 170351719
N-[1-[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]acetamide
CID 170577490
N-[1-[6-(3-cyanofuran-2-yl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]acetamide
CID 170577470
N-[3-[6-(cyclopropylamino)-2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 177028739
N-[1-[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide
CID 170577384
methyl N-[1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-3-ethylpyrazolo[4,3-c]pyridin-6-yl]carbamate
CID 170577523
N-[3-bromo-1-[6-cyclopropyl-2-(1,1-difluoroethyl)pyrimidin-4-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide
CID 170577618
N-[1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide
CID 170577651
N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(2-methylpyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide
CID 170577004

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1,1-difluoroethyl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide?
The IUPAC name of N-[1-[2-(1,1-difluoroethyl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide (CID 170577849) is N-[1-[2-(1,1-difluoroethyl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide.
What is the SMILES notation for N-[1-[2-(1,1-difluoroethyl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide?
The canonical SMILES for N-[1-[2-(1,1-difluoroethyl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide is CCc1cn(-c2cc(-c3ccn[nH]3)nc(C(C)(F)F)n2)c2cc(NC(C)=O)ncc12.
What is the InChIKey of N-[1-[2-(1,1-difluoroethyl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide?
The InChIKey is HIBUKJSMDAOOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N7O/c1-4-12-10-29(16-8-17(25-11(2)30)23-9-13(12)16)18-7-15(14-5-6-24-28-14)26-19(27-18)20(3,21)22/h5-10H,4H2,1-3H3,(H,24,28)(H,23,25,30).
What are the key properties of N-[1-[2-(1,1-difluoroethyl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide?
N-[1-[2-(1,1-difluoroethyl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide has a molecular weight of 411.42 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1,1-difluoroethyl)-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]-3-ethylpyrrolo[3,2-c]pyridin-6-yl]acetamide is sourced from PubChem (CID 170577849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).