CID 177347574

C34H38B2N10O4S — CID 177347574

IUPAC—
SMILES[B]C([B])(c1cccc(S(=O)(=O)CC)n1)N1CC(n2ncc3c2C(CC)N(C)c2c(Nc4cc(NC(=O)C5CC5)nnc4C(=O)NC)cccc2-3)C1
InChIInChI=1S/C34H38B2N10O4S/c1-5-25-31-22(16-38-46(31)20-17-45(18-20)34(35,36)26-11-8-12-28(40-26)51(49,50)6-2)21-9-7-10-23(30(21)44(25)4)39-24-15-27(41-32(47)19-13-14-19)42-43-29(24)33(48)37-3/h7-12,15-16,19-20,25H,5-6,13-14,17-18H2,1-4H3,(H,37,48)(H2,39,41,42,47)
InChIKeyUPICIDBPEHWBIV-UHFFFAOYSA-N
MW704.44 g/mol
LogP2.89
Rot. Bonds11

About CID 177347574

CID 177347574 (PubChem CID 177347574) has the molecular formula C34H38B2N10O4S and a molecular weight of 704.44 g/mol.

Molecular Properties

Compound NameCID 177347574
PubChem CID177347574
Molecular FormulaC34H38B2N10O4S
Molecular Weight704.44 g/mol
Exact Mass704.30
IUPAC Name—
SMILES[B]C([B])(c1cccc(S(=O)(=O)CC)n1)N1CC(n2ncc3c2C(CC)N(C)c2c(Nc4cc(NC(=O)C5CC5)nnc4C(=O)NC)cccc2-3)C1
InChIInChI=1S/C34H38B2N10O4S/c1-5-25-31-22(16-38-46(31)20-17-45(18-20)34(35,36)26-11-8-12-28(40-26)51(49,50)6-2)21-9-7-10-23(30(21)44(25)4)39-24-15-27(41-32(47)19-13-14-19)42-43-29(24)33(48)37-3/h7-12,15-16,19-20,25H,5-6,13-14,17-18H2,1-4H3,(H,37,48)(H2,39,41,42,47)
InChIKeyUPICIDBPEHWBIV-UHFFFAOYSA-N
XLogP2.89
TPSA167.34 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.44
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

CID 177348568
CID 177348568
CID 177347911
CID 177347911
CID 177348943
CID 177348943
CID 177347652
CID 177347652
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
CID 177347020
CID 177347020
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
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)-N-cyclopropyl-4-[[4-ethyl-5-methyl-3-[1-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide
CID 177347117
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
6-(cyclopropanecarbonylamino)-4-[[4,5-dimethyl-3-[1-[[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide
CID 177346697

Frequently Asked Questions

What is the IUPAC name of CID 177347574?
The IUPAC name of CID 177347574 (CID 177347574) is not available.
What is the SMILES notation for CID 177347574?
The canonical SMILES for CID 177347574 is [B]C([B])(c1cccc(S(=O)(=O)CC)n1)N1CC(n2ncc3c2C(CC)N(C)c2c(Nc4cc(NC(=O)C5CC5)nnc4C(=O)NC)cccc2-3)C1.
What is the InChIKey of CID 177347574?
The InChIKey is UPICIDBPEHWBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38B2N10O4S/c1-5-25-31-22(16-38-46(31)20-17-45(18-20)34(35,36)26-11-8-12-28(40-26)51(49,50)6-2)21-9-7-10-23(30(21)44(25)4)39-24-15-27(41-32(47)19-13-14-19)42-43-29(24)33(48)37-3/h7-12,15-16,19-20,25H,5-6,13-14,17-18H2,1-4H3,(H,37,48)(H2,39,41,42,47).
What are the key properties of CID 177347574?
CID 177347574 has a molecular weight of 704.44 g/mol, XLogP of 2.89, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177347574 is sourced from PubChem (CID 177347574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).