[4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]cyclohexyl]carbamic acid

C27H29ClN6O3 — CID 129052170

IUPAC[4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]cyclohexyl]carbamic acid
SMILESNc1n[nH]c2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)cc(NCC3CCC(NC(=O)O)CC3)c12
InChIInChI=1S/C27H29ClN6O3/c28-20-3-1-2-17(10-20)14-34-15-18(6-9-24(34)35)19-11-22(25-23(12-19)32-33-26(25)29)30-13-16-4-7-21(8-5-16)31-27(36)37/h1-3,6,9-12,15-16,21,30-31H,4-5,7-8,13-14H2,(H,36,37)(H3,29,32,33)
InChIKeyOEMAVSFEQYGFIO-UHFFFAOYSA-N
MW521.02 g/mol
LogP4.91
Rot. Bonds7

About [4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]cyclohexyl]carbamic acid

[4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]cyclohexyl]carbamic acid (PubChem CID 129052170) has the molecular formula C27H29ClN6O3 and a molecular weight of 521.02 g/mol. Its IUPAC name is [4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]cyclohexyl]carbamic acid
PubChem CID129052170
Molecular FormulaC27H29ClN6O3
Molecular Weight521.02 g/mol
Exact Mass520.20
IUPAC Name[4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]cyclohexyl]carbamic acid
SMILESNc1n[nH]c2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)cc(NCC3CCC(NC(=O)O)CC3)c12
InChIInChI=1S/C27H29ClN6O3/c28-20-3-1-2-17(10-20)14-34-15-18(6-9-24(34)35)19-11-22(25-23(12-19)32-33-26(25)29)30-13-16-4-7-21(8-5-16)31-27(36)37/h1-3,6,9-12,15-16,21,30-31H,4-5,7-8,13-14H2,(H,36,37)(H3,29,32,33)
InChIKeyOEMAVSFEQYGFIO-UHFFFAOYSA-N
XLogP4.91
TPSA138.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.02
LogP ≤ 54.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]cyclohexyl]carbamic acid (CID 129052170) is [4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]cyclohexyl]carbamic acid is Nc1n[nH]c2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)cc(NCC3CCC(NC(=O)O)CC3)c12.
What is the InChIKey of [4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]cyclohexyl]carbamic acid?
The InChIKey is OEMAVSFEQYGFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O3/c28-20-3-1-2-17(10-20)14-34-15-18(6-9-24(34)35)19-11-22(25-23(12-19)32-33-26(25)29)30-13-16-4-7-21(8-5-16)31-27(36)37/h1-3,6,9-12,15-16,21,30-31H,4-5,7-8,13-14H2,(H,36,37)(H3,29,32,33).
What are the key properties of [4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]cyclohexyl]carbamic acid?
[4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]cyclohexyl]carbamic acid has a molecular weight of 521.02 g/mol, XLogP of 4.91, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 129052170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).