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

C20H22F2N6O — CID 177028739

IUPACN-[3-[6-(cyclopropylamino)-2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILESCCn1cc(-c2cc(NC3CC3)nc(C(C)(F)F)n2)c2cc(NC(C)=O)ncc21
InChIInChI=1S/C20H22F2N6O/c1-4-28-10-14(13-7-17(24-11(2)29)23-9-16(13)28)15-8-18(25-12-5-6-12)27-19(26-15)20(3,21)22/h7-10,12H,4-6H2,1-3H3,(H,23,24,29)(H,25,26,27)
InChIKeySQTWHPFFEBWNGQ-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.16
Rot. Bonds6

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

N-[3-[6-(cyclopropylamino)-2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]acetamide (PubChem CID 177028739) has the molecular formula C20H22F2N6O and a molecular weight of 400.43 g/mol. Its IUPAC name is N-[3-[6-(cyclopropylamino)-2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-[6-(cyclopropylamino)-2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]acetamide
PubChem CID177028739
Molecular FormulaC20H22F2N6O
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC NameN-[3-[6-(cyclopropylamino)-2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILESCCn1cc(-c2cc(NC3CC3)nc(C(C)(F)F)n2)c2cc(NC(C)=O)ncc21
InChIInChI=1S/C20H22F2N6O/c1-4-28-10-14(13-7-17(24-11(2)29)23-9-16(13)28)15-8-18(25-12-5-6-12)27-19(26-15)20(3,21)22/h7-10,12H,4-6H2,1-3H3,(H,23,24,29)(H,25,26,27)
InChIKeySQTWHPFFEBWNGQ-UHFFFAOYSA-N
XLogP4.16
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(cyclopropylamino)-2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
The IUPAC name of N-[3-[6-(cyclopropylamino)-2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]acetamide (CID 177028739) is N-[3-[6-(cyclopropylamino)-2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]acetamide.
What is the SMILES notation for N-[3-[6-(cyclopropylamino)-2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
The canonical SMILES for N-[3-[6-(cyclopropylamino)-2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]acetamide is CCn1cc(-c2cc(NC3CC3)nc(C(C)(F)F)n2)c2cc(NC(C)=O)ncc21.
What is the InChIKey of N-[3-[6-(cyclopropylamino)-2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
The InChIKey is SQTWHPFFEBWNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O/c1-4-28-10-14(13-7-17(24-11(2)29)23-9-16(13)28)15-8-18(25-12-5-6-12)27-19(26-15)20(3,21)22/h7-10,12H,4-6H2,1-3H3,(H,23,24,29)(H,25,26,27).
What are the key properties of N-[3-[6-(cyclopropylamino)-2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
N-[3-[6-(cyclopropylamino)-2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]acetamide has a molecular weight of 400.43 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(cyclopropylamino)-2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]acetamide is sourced from PubChem (CID 177028739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).