7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide

C27H31FN4O5 — CID 50996396

IUPAC7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCOc1cc(-c2ccnc3c(C(=O)NC4CCN(C(=O)CO)CC4)c(C)[nH]c23)c(OCC2CC2)cc1F
InChIInChI=1S/C27H31FN4O5/c1-15-24(27(35)31-17-6-9-32(10-7-17)23(34)13-33)26-25(30-15)18(5-8-29-26)19-11-22(36-2)20(28)12-21(19)37-14-16-3-4-16/h5,8,11-12,16-17,30,33H,3-4,6-7,9-10,13-14H2,1-2H3,(H,31,35)
InChIKeyVQEWUBBBCMBRGU-UHFFFAOYSA-N
MW510.57 g/mol
LogP3.19
Rot. Bonds8

About 7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide

7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 50996396) has the molecular formula C27H31FN4O5 and a molecular weight of 510.57 g/mol. Its IUPAC name is 7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide
PubChem CID50996396
Molecular FormulaC27H31FN4O5
Molecular Weight510.57 g/mol
Exact Mass510.23
IUPAC Name7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCOc1cc(-c2ccnc3c(C(=O)NC4CCN(C(=O)CO)CC4)c(C)[nH]c23)c(OCC2CC2)cc1F
InChIInChI=1S/C27H31FN4O5/c1-15-24(27(35)31-17-6-9-32(10-7-17)23(34)13-33)26-25(30-15)18(5-8-29-26)19-11-22(36-2)20(28)12-21(19)37-14-16-3-4-16/h5,8,11-12,16-17,30,33H,3-4,6-7,9-10,13-14H2,1-2H3,(H,31,35)
InChIKeyVQEWUBBBCMBRGU-UHFFFAOYSA-N
XLogP3.19
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide (CID 50996396) is 7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide is COc1cc(-c2ccnc3c(C(=O)NC4CCN(C(=O)CO)CC4)c(C)[nH]c23)c(OCC2CC2)cc1F.
What is the InChIKey of 7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide?
The InChIKey is VQEWUBBBCMBRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O5/c1-15-24(27(35)31-17-6-9-32(10-7-17)23(34)13-33)26-25(30-15)18(5-8-29-26)19-11-22(36-2)20(28)12-21(19)37-14-16-3-4-16/h5,8,11-12,16-17,30,33H,3-4,6-7,9-10,13-14H2,1-2H3,(H,31,35).
What are the key properties of 7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide?
7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 510.57 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 50996396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).