N-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide

C23H22FN3O3 — CID 53160834

IUPACN-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESCn1c(C(=O)Nc2ccc3c(c2)OCO3)cc2c1CCN(Cc1cccc(F)c1)C2
InChIInChI=1S/C23H22FN3O3/c1-26-19-7-8-27(12-15-3-2-4-17(24)9-15)13-16(19)10-20(26)23(28)25-18-5-6-21-22(11-18)30-14-29-21/h2-6,9-11H,7-8,12-14H2,1H3,(H,25,28)
InChIKeyUPZPYCOOBHTEKU-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.70
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide

N-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 53160834) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide
PubChem CID53160834
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESCn1c(C(=O)Nc2ccc3c(c2)OCO3)cc2c1CCN(Cc1cccc(F)c1)C2
InChIInChI=1S/C23H22FN3O3/c1-26-19-7-8-27(12-15-3-2-4-17(24)9-15)13-16(19)10-20(26)23(28)25-18-5-6-21-22(11-18)30-14-29-21/h2-6,9-11H,7-8,12-14H2,1H3,(H,25,28)
InChIKeyUPZPYCOOBHTEKU-UHFFFAOYSA-N
XLogP3.70
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethylphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 71719525
3-[4-(4-Benzo[1,3]dioxol-5-yl-piperazin-1-yl)-butyl]-1H-indole-5-carboxylic acid amide
CID 9823464
1-(3-methoxyphenyl)-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801212
N-(1,3-benzodioxol-5-yl)-2,3-diethyl-6-quinoxalinecarboxamide
CID 2464350
N-(1,3-benzodioxol-5-yl)-5-methoxy-1H-indole-2-carboxamide
CID 2742887
N-(1,3-benzodioxol-5-ylmethyl)-5-methoxy-1H-indole-2-carboxamide
CID 2809943
N-(1,3-benzodioxol-5-yl)-5,7-dimethyl-1H-indole-2-carboxamide
CID 2823673
N-benzyl-N-ethyl-5,6-dimethoxy-1H-indole-2-carboxamide
CID 4899187
N-benzyl-5,6-dimethoxy-N-methyl-1H-indole-2-carboxamide
CID 4904384
3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-cyano-N-phenylacrylamide
CID 1350585
4-((2-((2,2-difluorobenzo[d][1,3]dioxol-5-yl)carbamoyl)phenylamino)methyl)-N-ethylpicolinamide
CID 11604883
4-((2-((2,2-difluorobenzo[d][1,3]dioxol-5-yl)carbamoyl)phenylamino)methyl)-N-(2-methoxyethyl)picolinamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide (CID 53160834) is N-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide is Cn1c(C(=O)Nc2ccc3c(c2)OCO3)cc2c1CCN(Cc1cccc(F)c1)C2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The InChIKey is UPZPYCOOBHTEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-26-19-7-8-27(12-15-3-2-4-17(24)9-15)13-16(19)10-20(26)23(28)25-18-5-6-21-22(11-18)30-14-29-21/h2-6,9-11H,7-8,12-14H2,1H3,(H,25,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 53160834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).