CID 177347911

C33H35BN10O4 — CID 177347911

IUPAC—
SMILES[B]C(O)(c1cccc(C=O)n1)N1CC(n2ncc3c2C(CC)N(C)c2c(Nc4cc(NC(=O)C5CC5)nnc4C(=O)NC)cccc2-3)C1
InChIInChI=1S/C33H35BN10O4/c1-4-25-30-22(14-36-44(30)20-15-43(16-20)33(34,48)26-10-5-7-19(17-45)37-26)21-8-6-9-23(29(21)42(25)3)38-24-13-27(39-31(46)18-11-12-18)40-41-28(24)32(47)35-2/h5-10,13-14,17-18,20,25,48H,4,11-12,15-16H2,1-3H3,(H,35,47)(H2,38,39,40,46)
InChIKeyGAPXCVMJETUKMU-UHFFFAOYSA-N
MW646.52 g/mol
LogP2.73
Rot. Bonds10

About CID 177347911

CID 177347911 (PubChem CID 177347911) has the molecular formula C33H35BN10O4 and a molecular weight of 646.52 g/mol.

Molecular Properties

Compound NameCID 177347911
PubChem CID177347911
Molecular FormulaC33H35BN10O4
Molecular Weight646.52 g/mol
Exact Mass646.29
IUPAC Name—
SMILES[B]C(O)(c1cccc(C=O)n1)N1CC(n2ncc3c2C(CC)N(C)c2c(Nc4cc(NC(=O)C5CC5)nnc4C(=O)NC)cccc2-3)C1
InChIInChI=1S/C33H35BN10O4/c1-4-25-30-22(14-36-44(30)20-15-43(16-20)33(34,48)26-10-5-7-19(17-45)37-26)21-8-6-9-23(29(21)42(25)3)38-24-13-27(39-31(46)18-11-12-18)40-41-28(24)32(47)35-2/h5-10,13-14,17-18,20,25,48H,4,11-12,15-16H2,1-3H3,(H,35,47)(H2,38,39,40,46)
InChIKeyGAPXCVMJETUKMU-UHFFFAOYSA-N
XLogP2.73
TPSA170.50 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.52
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

CID 177348568
CID 177348568
CID 177348943
CID 177348943
CID 177347574
CID 177347574
CID 177347652
CID 177347652
CID 177347020
CID 177347020
CID 177347119
CID 177347119
6-(cyclopropanecarbonylamino)-N-cyclopropyl-4-[[(4S)-3-[1-[6-(dimethylcarbamoyl)pyridine-2-carbonyl]azetidin-3-yl]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide
CID 177346960
CID 177348835
CID 177348835
6-(cyclopropanecarbonylamino)-4-[[4,5-dimethyl-3-(oxan-4-yl)-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide
CID 177346880
6-(cyclopropanecarbonylamino)-4-[[3-[1-(6-ethylsulfonylpyridine-2-carbonyl)azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide
CID 177347713
4-[[(4R)-3-[1-[[6-(3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-cyclopropylpyridazine-3-carboxamide
CID 177346837
6-(cyclopropanecarbonylamino)-N-cyclopropyl-4-[[(4R)-4-ethyl-3-[1-[[6-(3-fluoroazetidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide
CID 177346723

Frequently Asked Questions

What is the IUPAC name of CID 177347911?
The IUPAC name of CID 177347911 (CID 177347911) is not available.
What is the SMILES notation for CID 177347911?
The canonical SMILES for CID 177347911 is [B]C(O)(c1cccc(C=O)n1)N1CC(n2ncc3c2C(CC)N(C)c2c(Nc4cc(NC(=O)C5CC5)nnc4C(=O)NC)cccc2-3)C1.
What is the InChIKey of CID 177347911?
The InChIKey is GAPXCVMJETUKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35BN10O4/c1-4-25-30-22(14-36-44(30)20-15-43(16-20)33(34,48)26-10-5-7-19(17-45)37-26)21-8-6-9-23(29(21)42(25)3)38-24-13-27(39-31(46)18-11-12-18)40-41-28(24)32(47)35-2/h5-10,13-14,17-18,20,25,48H,4,11-12,15-16H2,1-3H3,(H,35,47)(H2,38,39,40,46).
What are the key properties of CID 177347911?
CID 177347911 has a molecular weight of 646.52 g/mol, XLogP of 2.73, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177347911 is sourced from PubChem (CID 177347911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).