2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde

C26H24ClN5O3 — CID 170083235

IUPAC2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde
SMILESCNc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c2c1N1C(C=O)CCN1C
InChIInChI=1S/C26H24ClN5O3/c1-28-22-14-30-26-23(24(22)32-16(15-33)10-11-31(32)2)20(13-29-26)25(34)19-9-8-18(12-21(19)27)35-17-6-4-3-5-7-17/h3-9,12-16,28H,10-11H2,1-2H3,(H,29,30)
InChIKeyBDODALWYVMDDHY-UHFFFAOYSA-N
MW489.96 g/mol
LogP4.91
Rot. Bonds7

About 2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde

2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde (PubChem CID 170083235) has the molecular formula C26H24ClN5O3 and a molecular weight of 489.96 g/mol. Its IUPAC name is 2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde.

Molecular Properties

Compound Name2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde
PubChem CID170083235
Molecular FormulaC26H24ClN5O3
Molecular Weight489.96 g/mol
Exact Mass489.16
IUPAC Name2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde
SMILESCNc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c2c1N1C(C=O)CCN1C
InChIInChI=1S/C26H24ClN5O3/c1-28-22-14-30-26-23(24(22)32-16(15-33)10-11-31(32)2)20(13-29-26)25(34)19-9-8-18(12-21(19)27)35-17-6-4-3-5-7-17/h3-9,12-16,28H,10-11H2,1-2H3,(H,29,30)
InChIKeyBDODALWYVMDDHY-UHFFFAOYSA-N
XLogP4.91
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-phenoxyphenyl)-[4-[(4-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 170669826
(2-chloro-4-phenoxyphenyl)-[4-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 156697870
[4-[(4-aminocyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-chloro-4-phenoxyphenyl)methanone
CID 170669786
cis-(1S,3R)-3-[12-(2-chloro-4-phenoxybenzoyl)-5-oxo-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]cyclopentane-1-carboxylic acid
CID 175229837
N-[3-(2-chloro-4-phenoxybenzoyl)-4-[(3-hydroxy-1-methylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]formamide
CID 170083866
4-[[3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxamide
CID 170669843
(2-chloro-4-phenoxyphenyl)-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283521
12-(2-chloro-4-phenoxybenzoyl)-4-piperidin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
CID 163363119
(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283140
2-[4-[12-(2-chloro-4-phenoxybenzoyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]acetonitrile
CID 163363110
(2-chloro-4-phenoxyphenyl)-[4-[(2S)-1-hydroxypropan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanone
CID 163363104
(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283326

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde?
The IUPAC name of 2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde (CID 170083235) is 2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde.
What is the SMILES notation for 2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde?
The canonical SMILES for 2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde is CNc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c2c1N1C(C=O)CCN1C.
What is the InChIKey of 2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde?
The InChIKey is BDODALWYVMDDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O3/c1-28-22-14-30-26-23(24(22)32-16(15-33)10-11-31(32)2)20(13-29-26)25(34)19-9-8-18(12-21(19)27)35-17-6-4-3-5-7-17/h3-9,12-16,28H,10-11H2,1-2H3,(H,29,30).
What are the key properties of 2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde?
2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde has a molecular weight of 489.96 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde is sourced from PubChem (CID 170083235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).