4-bromo-N-[1-[6-chloro-4-[2-(methylamino)-2-oxoethyl]sulfanyl-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide

C19H23BrClN5O2S — CID 86608303

IUPAC4-bromo-N-[1-[6-chloro-4-[2-(methylamino)-2-oxoethyl]sulfanyl-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
SMILESCNC(=O)CSc1cc(Cl)nc(N2CCC(NC(=O)c3cc(Br)c(C)[nH]3)CC2)c1
InChIInChI=1S/C19H23BrClN5O2S/c1-11-14(20)9-15(23-11)19(28)24-12-3-5-26(6-4-12)17-8-13(7-16(21)25-17)29-10-18(27)22-2/h7-9,12,23H,3-6,10H2,1-2H3,(H,22,27)(H,24,28)
InChIKeyUCAMFZXPYIMSPM-UHFFFAOYSA-N
MW500.85 g/mol
LogP3.37
Rot. Bonds6

About 4-bromo-N-[1-[6-chloro-4-[2-(methylamino)-2-oxoethyl]sulfanyl-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide

4-bromo-N-[1-[6-chloro-4-[2-(methylamino)-2-oxoethyl]sulfanyl-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 86608303) has the molecular formula C19H23BrClN5O2S and a molecular weight of 500.85 g/mol. Its IUPAC name is 4-bromo-N-[1-[6-chloro-4-[2-(methylamino)-2-oxoethyl]sulfanyl-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1-[6-chloro-4-[2-(methylamino)-2-oxoethyl]sulfanyl-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
PubChem CID86608303
Molecular FormulaC19H23BrClN5O2S
Molecular Weight500.85 g/mol
Exact Mass499.04
IUPAC Name4-bromo-N-[1-[6-chloro-4-[2-(methylamino)-2-oxoethyl]sulfanyl-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
SMILESCNC(=O)CSc1cc(Cl)nc(N2CCC(NC(=O)c3cc(Br)c(C)[nH]3)CC2)c1
InChIInChI=1S/C19H23BrClN5O2S/c1-11-14(20)9-15(23-11)19(28)24-12-3-5-26(6-4-12)17-8-13(7-16(21)25-17)29-10-18(27)22-2/h7-9,12,23H,3-6,10H2,1-2H3,(H,22,27)(H,24,28)
InChIKeyUCAMFZXPYIMSPM-UHFFFAOYSA-N
XLogP3.37
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.85
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-bromo-N-[1-[6-chloro-4-[2-(methylamino)-2-oxoethyl]sulfanyl-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carbonyl]amino]acetate
CID 87505648
2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-4-carboxamide
CID 68582717
4-bromo-5-chloro-N-cyclopropyl-1H-pyrrole-2-carboxamide
CID 131086313
6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethoxy)pyrimidine-4-carboxylic acid
CID 68580265
[1-(4-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl]carbamic acid
CID 87504353
4-chloro-N-(1,1-dimethylsilinan-4-yl)-6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 156715187
(2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 7347989
2-[4-chloro-6-[(3R)-3-methyl-4-propanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 1052844
2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 5038228
4-chloro-N-(1,1-dimethylsilocan-5-yl)-6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 156715462
(2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide
CID 7218789
tert-butyl N-[1-(4-butoxy-6-chloro-2-pyridinyl)piperidin-4-yl]carbamate
CID 177282726

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[6-chloro-4-[2-(methylamino)-2-oxoethyl]sulfanyl-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[1-[6-chloro-4-[2-(methylamino)-2-oxoethyl]sulfanyl-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide (CID 86608303) is 4-bromo-N-[1-[6-chloro-4-[2-(methylamino)-2-oxoethyl]sulfanyl-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[1-[6-chloro-4-[2-(methylamino)-2-oxoethyl]sulfanyl-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[1-[6-chloro-4-[2-(methylamino)-2-oxoethyl]sulfanyl-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide is CNC(=O)CSc1cc(Cl)nc(N2CCC(NC(=O)c3cc(Br)c(C)[nH]3)CC2)c1.
What is the InChIKey of 4-bromo-N-[1-[6-chloro-4-[2-(methylamino)-2-oxoethyl]sulfanyl-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is UCAMFZXPYIMSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrClN5O2S/c1-11-14(20)9-15(23-11)19(28)24-12-3-5-26(6-4-12)17-8-13(7-16(21)25-17)29-10-18(27)22-2/h7-9,12,23H,3-6,10H2,1-2H3,(H,22,27)(H,24,28).
What are the key properties of 4-bromo-N-[1-[6-chloro-4-[2-(methylamino)-2-oxoethyl]sulfanyl-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
4-bromo-N-[1-[6-chloro-4-[2-(methylamino)-2-oxoethyl]sulfanyl-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 500.85 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[6-chloro-4-[2-(methylamino)-2-oxoethyl]sulfanyl-2-pyridinyl]piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 86608303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).