CID 177348568

C34H39BN10O5S — CID 177348568

IUPAC—
SMILES[B]C(O)(c1cccc(S(=O)(=O)CC)n1)N1CC(n2ncc3c2C(CC)N(C)c2c(Nc4cc(NC(=O)C5CC5)nnc4C(=O)NC)cccc2-3)C1
InChIInChI=1S/C34H39BN10O5S/c1-5-25-31-22(16-37-45(31)20-17-44(18-20)34(35,48)26-11-8-12-28(39-26)51(49,50)6-2)21-9-7-10-23(30(21)43(25)4)38-24-15-27(40-32(46)19-13-14-19)41-42-29(24)33(47)36-3/h7-12,15-16,19-20,25,48H,5-6,13-14,17-18H2,1-4H3,(H,36,47)(H2,38,40,41,46)
InChIKeyOYKHKOUSLKAWOB-UHFFFAOYSA-N
MW710.63 g/mol
LogP2.71
Rot. Bonds11

About CID 177348568

CID 177348568 (PubChem CID 177348568) has the molecular formula C34H39BN10O5S and a molecular weight of 710.63 g/mol.

Molecular Properties

Compound NameCID 177348568
PubChem CID177348568
Molecular FormulaC34H39BN10O5S
Molecular Weight710.63 g/mol
Exact Mass710.29
IUPAC Name—
SMILES[B]C(O)(c1cccc(S(=O)(=O)CC)n1)N1CC(n2ncc3c2C(CC)N(C)c2c(Nc4cc(NC(=O)C5CC5)nnc4C(=O)NC)cccc2-3)C1
InChIInChI=1S/C34H39BN10O5S/c1-5-25-31-22(16-37-45(31)20-17-44(18-20)34(35,48)26-11-8-12-28(39-26)51(49,50)6-2)21-9-7-10-23(30(21)43(25)4)38-24-15-27(40-32(46)19-13-14-19)41-42-29(24)33(47)36-3/h7-12,15-16,19-20,25,48H,5-6,13-14,17-18H2,1-4H3,(H,36,47)(H2,38,40,41,46)
InChIKeyOYKHKOUSLKAWOB-UHFFFAOYSA-N
XLogP2.71
TPSA187.57 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.63
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

CID 177347574
CID 177347574
CID 177347911
CID 177347911
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 177348943
CID 177348943
CID 177347652
CID 177347652
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 177348568?
The IUPAC name of CID 177348568 (CID 177348568) is not available.
What is the SMILES notation for CID 177348568?
The canonical SMILES for CID 177348568 is [B]C(O)(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 177348568?
The InChIKey is OYKHKOUSLKAWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39BN10O5S/c1-5-25-31-22(16-37-45(31)20-17-44(18-20)34(35,48)26-11-8-12-28(39-26)51(49,50)6-2)21-9-7-10-23(30(21)43(25)4)38-24-15-27(40-32(46)19-13-14-19)41-42-29(24)33(47)36-3/h7-12,15-16,19-20,25,48H,5-6,13-14,17-18H2,1-4H3,(H,36,47)(H2,38,40,41,46).
What are the key properties of CID 177348568?
CID 177348568 has a molecular weight of 710.63 g/mol, XLogP of 2.71, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177348568 is sourced from PubChem (CID 177348568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).