N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]acetamide

C20H22ClN5O — CID 87191733

IUPACN-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)CC1
InChIInChI=1S/C20H22ClN5O/c1-12(27)24-14-4-6-15(7-5-14)25-19-10-13(9-18(21)26-19)17-11-23-20-16(17)3-2-8-22-20/h2-3,8-11,14-15H,4-7H2,1H3,(H,22,23)(H,24,27)(H,25,26)
InChIKeyUAPDYXPZXATRHH-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.14
Rot. Bonds4

About N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]acetamide

N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]acetamide (PubChem CID 87191733) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]acetamide
PubChem CID87191733
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC NameN-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)CC1
InChIInChI=1S/C20H22ClN5O/c1-12(27)24-14-4-6-15(7-5-14)25-19-10-13(9-18(21)26-19)17-11-23-20-16(17)3-2-8-22-20/h2-3,8-11,14-15H,4-7H2,1H3,(H,22,23)(H,24,27)(H,25,26)
InChIKeyUAPDYXPZXATRHH-UHFFFAOYSA-N
XLogP4.14
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]acetamide?
The IUPAC name of N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]acetamide (CID 87191733) is N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]acetamide is CC(=O)NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)CC1.
What is the InChIKey of N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]acetamide?
The InChIKey is UAPDYXPZXATRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O/c1-12(27)24-14-4-6-15(7-5-14)25-19-10-13(9-18(21)26-19)17-11-23-20-16(17)3-2-8-22-20/h2-3,8-11,14-15H,4-7H2,1H3,(H,22,23)(H,24,27)(H,25,26).
What are the key properties of N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]acetamide?
N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]acetamide has a molecular weight of 383.88 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 87191733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).