[4-[4-(4-chloro-2,5-dimethoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone

C26H30ClN5O3 — CID 58893331

IUPAC[4-[4-(4-chloro-2,5-dimethoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
SMILESCOc1cc(Nc2ccnc3[nH]c(C4=CCN(C(=O)[C@@H]5CCCN5C)CC4)cc23)c(OC)cc1Cl
InChIInChI=1S/C26H30ClN5O3/c1-31-10-4-5-22(31)26(33)32-11-7-16(8-12-32)20-13-17-19(6-9-28-25(17)30-20)29-21-15-23(34-2)18(27)14-24(21)35-3/h6-7,9,13-15,22H,4-5,8,10-12H2,1-3H3,(H2,28,29,30)/t22-/m0/s1
InChIKeyHXIUCUNHLWZJEE-QFIPXVFZSA-N
MW496.01 g/mol
LogP4.69
Rot. Bonds6

About [4-[4-(4-chloro-2,5-dimethoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone

[4-[4-(4-chloro-2,5-dimethoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone (PubChem CID 58893331) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is [4-[4-(4-chloro-2,5-dimethoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[4-(4-chloro-2,5-dimethoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
PubChem CID58893331
Molecular FormulaC26H30ClN5O3
Molecular Weight496.01 g/mol
Exact Mass495.20
IUPAC Name[4-[4-(4-chloro-2,5-dimethoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
SMILESCOc1cc(Nc2ccnc3[nH]c(C4=CCN(C(=O)[C@@H]5CCCN5C)CC4)cc23)c(OC)cc1Cl
InChIInChI=1S/C26H30ClN5O3/c1-31-10-4-5-22(31)26(33)32-11-7-16(8-12-32)20-13-17-19(6-9-28-25(17)30-20)29-21-15-23(34-2)18(27)14-24(21)35-3/h6-7,9,13-15,22H,4-5,8,10-12H2,1-3H3,(H2,28,29,30)/t22-/m0/s1
InChIKeyHXIUCUNHLWZJEE-QFIPXVFZSA-N
XLogP4.69
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[4-(4-chloro-2,5-dimethoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-chloro-2,5-dimethoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?
The IUPAC name of [4-[4-(4-chloro-2,5-dimethoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone (CID 58893331) is [4-[4-(4-chloro-2,5-dimethoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-[4-(4-chloro-2,5-dimethoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?
The canonical SMILES for [4-[4-(4-chloro-2,5-dimethoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone is COc1cc(Nc2ccnc3[nH]c(C4=CCN(C(=O)[C@@H]5CCCN5C)CC4)cc23)c(OC)cc1Cl.
What is the InChIKey of [4-[4-(4-chloro-2,5-dimethoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?
The InChIKey is HXIUCUNHLWZJEE-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-31-10-4-5-22(31)26(33)32-11-7-16(8-12-32)20-13-17-19(6-9-28-25(17)30-20)29-21-15-23(34-2)18(27)14-24(21)35-3/h6-7,9,13-15,22H,4-5,8,10-12H2,1-3H3,(H2,28,29,30)/t22-/m0/s1.
What are the key properties of [4-[4-(4-chloro-2,5-dimethoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?
[4-[4-(4-chloro-2,5-dimethoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone has a molecular weight of 496.01 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-chloro-2,5-dimethoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 58893331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).