N-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

C19H18BrN5O — CID 162362123

IUPACN-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(Br)c4)CC3)c12
InChIInChI=1S/C19H18BrN5O/c1-12-10-21-18-16(12)17(22-11-23-18)13-5-7-25(8-6-13)19(26)24-15-4-2-3-14(20)9-15/h2-5,9-11H,6-8H2,1H3,(H,24,26)(H,21,22,23)
InChIKeyWRPWNGPEAYOCMK-UHFFFAOYSA-N
MW412.29 g/mol
LogP4.35
Rot. Bonds2

About N-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

N-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 162362123) has the molecular formula C19H18BrN5O and a molecular weight of 412.29 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID162362123
Molecular FormulaC19H18BrN5O
Molecular Weight412.29 g/mol
Exact Mass411.07
IUPAC NameN-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(Br)c4)CC3)c12
InChIInChI=1S/C19H18BrN5O/c1-12-10-21-18-16(12)17(22-11-23-18)13-5-7-25(8-6-13)19(26)24-15-4-2-3-14(20)9-15/h2-5,9-11H,6-8H2,1H3,(H,24,26)(H,21,22,23)
InChIKeyWRPWNGPEAYOCMK-UHFFFAOYSA-N
XLogP4.35
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of N-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 162362123) is N-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(Br)c4)CC3)c12.
What is the InChIKey of N-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is WRPWNGPEAYOCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O/c1-12-10-21-18-16(12)17(22-11-23-18)13-5-7-25(8-6-13)19(26)24-15-4-2-3-14(20)9-15/h2-5,9-11H,6-8H2,1H3,(H,24,26)(H,21,22,23).
What are the key properties of N-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
N-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 412.29 g/mol, XLogP of 4.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 162362123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).