3-methyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-benzoxazole-6-carboxamide

C21H21N5O2 — CID 176732891

IUPAC3-methyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-benzoxazole-6-carboxamide
SMILESCc1noc2cc(C(=O)Nc3cc4[nH]c([C@H]5CCCN5C)cc4cn3)ccc12
InChIInChI=1S/C21H21N5O2/c1-12-15-6-5-13(9-19(15)28-25-12)21(27)24-20-10-16-14(11-22-20)8-17(23-16)18-4-3-7-26(18)2/h5-6,8-11,18,23H,3-4,7H2,1-2H3,(H,22,24,27)/t18-/m1/s1
InChIKeyAHUCKYRSCGVSOV-GOSISDBHSA-N
MW375.43 g/mol
LogP4.03
Rot. Bonds3

About 3-methyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-benzoxazole-6-carboxamide

3-methyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-benzoxazole-6-carboxamide (PubChem CID 176732891) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-methyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-benzoxazole-6-carboxamide
PubChem CID176732891
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name3-methyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-benzoxazole-6-carboxamide
SMILESCc1noc2cc(C(=O)Nc3cc4[nH]c([C@H]5CCCN5C)cc4cn3)ccc12
InChIInChI=1S/C21H21N5O2/c1-12-15-6-5-13(9-19(15)28-25-12)21(27)24-20-10-16-14(11-22-20)8-17(23-16)18-4-3-7-26(18)2/h5-6,8-11,18,23H,3-4,7H2,1-2H3,(H,22,24,27)/t18-/m1/s1
InChIKeyAHUCKYRSCGVSOV-GOSISDBHSA-N
XLogP4.03
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-fluoro-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]pyridine-3-carboxamide
CID 178055599
1,3-dimethyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2H-benzotriazole-5-carboxamide
CID 176732936
1,3-dimethyl-N-[2-[(2R)-1-methylpiperidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-5-carboxamide
CID 176732937
(2,2,2-trifluoroacetyl) 5-[9-[3-methyl-6-[[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]carbamoyl]indazol-1-yl]non-1-ynyl]pyridine-2-carboxylate
CID 178181227
4-[1-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]piperidin-4-yl]benzamide
CID 178055884
ethane;1-[7-[2-fluoro-3-[4-(oxaldehydoylamino)-4-oxobutyl]phenyl]hept-6-ynyl]-3-methyl-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide
CID 178055455
3-methyl-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2H-indazole-6-carboxamide
CID 156523487
4-[3-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propyl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide
CID 178055933
1-cyclopropyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-6-yl]indazole-6-carboxamide
CID 176732932
3-amino-1-methyl-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide
CID 156503329
N-[2-(1-ethylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]formamide
CID 178055563
6-[3-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]prop-2-ynoxy]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]pyridine-3-carboxamide
CID 178056004

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-benzoxazole-6-carboxamide?
The IUPAC name of 3-methyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-benzoxazole-6-carboxamide (CID 176732891) is 3-methyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-benzoxazole-6-carboxamide.
What is the SMILES notation for 3-methyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-benzoxazole-6-carboxamide?
The canonical SMILES for 3-methyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-benzoxazole-6-carboxamide is Cc1noc2cc(C(=O)Nc3cc4[nH]c([C@H]5CCCN5C)cc4cn3)ccc12.
What is the InChIKey of 3-methyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-benzoxazole-6-carboxamide?
The InChIKey is AHUCKYRSCGVSOV-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-12-15-6-5-13(9-19(15)28-25-12)21(27)24-20-10-16-14(11-22-20)8-17(23-16)18-4-3-7-26(18)2/h5-6,8-11,18,23H,3-4,7H2,1-2H3,(H,22,24,27)/t18-/m1/s1.
What are the key properties of 3-methyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-benzoxazole-6-carboxamide?
3-methyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-benzoxazole-6-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-benzoxazole-6-carboxamide is sourced from PubChem (CID 176732891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).