N-[4-[(3S)-1-(3-bromobenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

C24H23BrN4O2 — CID 138560709

IUPACN-[4-[(3S)-1-(3-bromobenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESC[C@@H]1CN(C(=O)c2cccc(Br)c2)CC=C1c1cc(NC(=O)C2CC2)nc2[nH]ccc12
InChIInChI=1S/C24H23BrN4O2/c1-14-13-29(24(31)16-3-2-4-17(25)11-16)10-8-18(14)20-12-21(28-23(30)15-5-6-15)27-22-19(20)7-9-26-22/h2-4,7-9,11-12,14-15H,5-6,10,13H2,1H3,(H2,26,27,28,30)/t14-/m1/s1
InChIKeyIFSATWMBGCGUTF-CQSZACIVSA-N
MW479.38 g/mol
LogP4.85
Rot. Bonds4

About N-[4-[(3S)-1-(3-bromobenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-[(3S)-1-(3-bromobenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 138560709) has the molecular formula C24H23BrN4O2 and a molecular weight of 479.38 g/mol. Its IUPAC name is N-[4-[(3S)-1-(3-bromobenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[(3S)-1-(3-bromobenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID138560709
Molecular FormulaC24H23BrN4O2
Molecular Weight479.38 g/mol
Exact Mass478.10
IUPAC NameN-[4-[(3S)-1-(3-bromobenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESC[C@@H]1CN(C(=O)c2cccc(Br)c2)CC=C1c1cc(NC(=O)C2CC2)nc2[nH]ccc12
InChIInChI=1S/C24H23BrN4O2/c1-14-13-29(24(31)16-3-2-4-17(25)11-16)10-8-18(14)20-12-21(28-23(30)15-5-6-15)27-22-19(20)7-9-26-22/h2-4,7-9,11-12,14-15H,5-6,10,13H2,1H3,(H2,26,27,28,30)/t14-/m1/s1
InChIKeyIFSATWMBGCGUTF-CQSZACIVSA-N
XLogP4.85
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 11521534
CID 11521534
CID 18754163
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CID 24856835
CID 24856835
CID 42603003
CID 42603003
CID 42603038
CID 42603038
CID 44592364
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CID 57391854
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CID 59175417
CID 59175417

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-1-(3-bromobenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[(3S)-1-(3-bromobenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 138560709) is N-[4-[(3S)-1-(3-bromobenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[(3S)-1-(3-bromobenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[(3S)-1-(3-bromobenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is C[C@@H]1CN(C(=O)c2cccc(Br)c2)CC=C1c1cc(NC(=O)C2CC2)nc2[nH]ccc12.
What is the InChIKey of N-[4-[(3S)-1-(3-bromobenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is IFSATWMBGCGUTF-CQSZACIVSA-N. The full InChI is InChI=1S/C24H23BrN4O2/c1-14-13-29(24(31)16-3-2-4-17(25)11-16)10-8-18(14)20-12-21(28-23(30)15-5-6-15)27-22-19(20)7-9-26-22/h2-4,7-9,11-12,14-15H,5-6,10,13H2,1H3,(H2,26,27,28,30)/t14-/m1/s1.
What are the key properties of N-[4-[(3S)-1-(3-bromobenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-[(3S)-1-(3-bromobenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 479.38 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-1-(3-bromobenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138560709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).