1-methyl-N-[2-[2-(1,2,2-trifluoroethoxy)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrazole-4-carboxamide

C18H14F3N7O2 — CID 175479516

IUPAC1-methyl-N-[2-[2-(1,2,2-trifluoroethoxy)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2cc3[nH]c(-c4ccnc(OC(F)C(F)F)n4)cc3cn2)cn1
InChIInChI=1S/C18H14F3N7O2/c1-28-8-10(7-24-28)17(29)27-14-5-12-9(6-23-14)4-13(25-12)11-2-3-22-18(26-11)30-16(21)15(19)20/h2-8,15-16,25H,1H3,(H,23,27,29)
InChIKeyDTANINLUTPWIBC-UHFFFAOYSA-N
MW417.35 g/mol
LogP2.95
Rot. Bonds6

About 1-methyl-N-[2-[2-(1,2,2-trifluoroethoxy)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrazole-4-carboxamide

1-methyl-N-[2-[2-(1,2,2-trifluoroethoxy)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrazole-4-carboxamide (PubChem CID 175479516) has the molecular formula C18H14F3N7O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is 1-methyl-N-[2-[2-(1,2,2-trifluoroethoxy)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-[2-(1,2,2-trifluoroethoxy)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrazole-4-carboxamide
PubChem CID175479516
Molecular FormulaC18H14F3N7O2
Molecular Weight417.35 g/mol
Exact Mass417.12
IUPAC Name1-methyl-N-[2-[2-(1,2,2-trifluoroethoxy)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2cc3[nH]c(-c4ccnc(OC(F)C(F)F)n4)cc3cn2)cn1
InChIInChI=1S/C18H14F3N7O2/c1-28-8-10(7-24-28)17(29)27-14-5-12-9(6-23-14)4-13(25-12)11-2-3-22-18(26-11)30-16(21)15(19)20/h2-8,15-16,25H,1H3,(H,23,27,29)
InChIKeyDTANINLUTPWIBC-UHFFFAOYSA-N
XLogP2.95
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-propan-2-yl-N-[2-(2-propan-2-yloxypyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrazole-4-carboxamide
CID 171432764
1,3-dimethyl-N-[2-[2-(1,1,3-trifluoropropan-2-yloxy)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrazole-4-carboxamide
CID 175479528
1-methyl-N-(2-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-6-yl)pyrazole-4-carboxamide
CID 169097850
iron;N-[2-(2-methanidylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]cyclopropanecarboxamide
CID 171432742
1-[2-(2-methoxypyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrazole-4-carboxamide
CID 170692792
N-(1,2-dimethylpyrrolo[3,2-c]pyridin-6-yl)-1-methylpyrazole-4-carboxamide
CID 171432749
N-[2-[2-(ethylamino)pyrimidin-4-yl]-1-methylpyrrolo[3,2-c]pyridin-6-yl]-1-methylpyrazole-4-carboxamide
CID 171432733
N-[2-[2-(difluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-1-methylimidazole-2-carboxamide
CID 135296611
N-(5-bromo-4-methyl-2-pyridinyl)-1-methylpyrazole-4-carboxamide
CID 79729400
N-[2-(1-methylpyrazol-4-yl)-1,6-naphthyridin-7-yl]-2-propan-2-yloxypyridine-4-carboxamide
CID 138591594
N-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-1-methylpyrazole-4-carboxamide
CID 75391625
N-[2-(5-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]cyclopropanecarboxamide
CID 169097714

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[2-(1,2,2-trifluoroethoxy)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[2-[2-(1,2,2-trifluoroethoxy)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrazole-4-carboxamide (CID 175479516) is 1-methyl-N-[2-[2-(1,2,2-trifluoroethoxy)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-[2-(1,2,2-trifluoroethoxy)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[2-[2-(1,2,2-trifluoroethoxy)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2cc3[nH]c(-c4ccnc(OC(F)C(F)F)n4)cc3cn2)cn1.
What is the InChIKey of 1-methyl-N-[2-[2-(1,2,2-trifluoroethoxy)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrazole-4-carboxamide?
The InChIKey is DTANINLUTPWIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N7O2/c1-28-8-10(7-24-28)17(29)27-14-5-12-9(6-23-14)4-13(25-12)11-2-3-22-18(26-11)30-16(21)15(19)20/h2-8,15-16,25H,1H3,(H,23,27,29).
What are the key properties of 1-methyl-N-[2-[2-(1,2,2-trifluoroethoxy)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrazole-4-carboxamide?
1-methyl-N-[2-[2-(1,2,2-trifluoroethoxy)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrazole-4-carboxamide has a molecular weight of 417.35 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-[2-(1,2,2-trifluoroethoxy)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 175479516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).