N-[2-[2-[(3-acetyl-5-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C26H36ClN5O3 — CID 155132025

IUPACN-[2-[2-[(3-acetyl-5-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1Cn1cc(C(C)=O)c2cc(Cl)cnc21)C1CCCCC1
InChIInChI=1S/C26H36ClN5O3/c1-16(28-3)25(34)30-23(18-8-5-4-6-9-18)26(35)32-11-7-10-20(32)14-31-15-22(17(2)33)21-12-19(27)13-29-24(21)31/h12-13,15-16,18,20,23,28H,4-11,14H2,1-3H3,(H,30,34)
InChIKeyISLKCLMNSWAHTA-UHFFFAOYSA-N
MW502.06 g/mol
LogP3.56
Rot. Bonds8

About N-[2-[2-[(3-acetyl-5-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

N-[2-[2-[(3-acetyl-5-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 155132025) has the molecular formula C26H36ClN5O3 and a molecular weight of 502.06 g/mol. Its IUPAC name is N-[2-[2-[(3-acetyl-5-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[2-[2-[(3-acetyl-5-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID155132025
Molecular FormulaC26H36ClN5O3
Molecular Weight502.06 g/mol
Exact Mass501.25
IUPAC NameN-[2-[2-[(3-acetyl-5-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1Cn1cc(C(C)=O)c2cc(Cl)cnc21)C1CCCCC1
InChIInChI=1S/C26H36ClN5O3/c1-16(28-3)25(34)30-23(18-8-5-4-6-9-18)26(35)32-11-7-10-20(32)14-31-15-22(17(2)33)21-12-19(27)13-29-24(21)31/h12-13,15-16,18,20,23,28H,4-11,14H2,1-3H3,(H,30,34)
InChIKeyISLKCLMNSWAHTA-UHFFFAOYSA-N
XLogP3.56
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.06
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[2-[(3-acetyl-5-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(3-acetyl-5-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of N-[2-[2-[(3-acetyl-5-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 155132025) is N-[2-[2-[(3-acetyl-5-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[2-[2-[(3-acetyl-5-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[2-[2-[(3-acetyl-5-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CNC(C)C(=O)NC(C(=O)N1CCCC1Cn1cc(C(C)=O)c2cc(Cl)cnc21)C1CCCCC1.
What is the InChIKey of N-[2-[2-[(3-acetyl-5-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is ISLKCLMNSWAHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN5O3/c1-16(28-3)25(34)30-23(18-8-5-4-6-9-18)26(35)32-11-7-10-20(32)14-31-15-22(17(2)33)21-12-19(27)13-29-24(21)31/h12-13,15-16,18,20,23,28H,4-11,14H2,1-3H3,(H,30,34).
What are the key properties of N-[2-[2-[(3-acetyl-5-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
N-[2-[2-[(3-acetyl-5-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 502.06 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(3-acetyl-5-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 155132025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).