CID 123429853

C33H38BF2N5O3 — CID 123429853

IUPAC—
SMILES[B]c1cc(OCC(=O)N(C)C)cc(F)c1-c1nc(C(=O)Nc2cnccc2C2CC(N)C(C(C)C)C(CC=C)C2)ccc1F
InChIInChI=1S/C33H38BF2N5O3/c1-6-7-19-12-20(13-26(37)30(19)18(2)3)22-10-11-38-16-28(22)40-33(43)27-9-8-24(35)32(39-27)31-23(34)14-21(15-25(31)36)44-17-29(42)41(4)5/h6,8-11,14-16,18-20,26,30H,1,7,12-13,17,37H2,2-5H3,(H,40,43)
InChIKeyBYDKVCCLVVYIRD-UHFFFAOYSA-N
MW601.51 g/mol
LogP4.60
Rot. Bonds10

About CID 123429853

CID 123429853 (PubChem CID 123429853) has the molecular formula C33H38BF2N5O3 and a molecular weight of 601.51 g/mol.

Molecular Properties

Compound NameCID 123429853
PubChem CID123429853
Molecular FormulaC33H38BF2N5O3
Molecular Weight601.51 g/mol
Exact Mass601.30
IUPAC Name—
SMILES[B]c1cc(OCC(=O)N(C)C)cc(F)c1-c1nc(C(=O)Nc2cnccc2C2CC(N)C(C(C)C)C(CC=C)C2)ccc1F
InChIInChI=1S/C33H38BF2N5O3/c1-6-7-19-12-20(13-26(37)30(19)18(2)3)22-10-11-38-16-28(22)40-33(43)27-9-8-24(35)32(39-27)31-23(34)14-21(15-25(31)36)44-17-29(42)41(4)5/h6,8-11,14-16,18-20,26,30H,1,7,12-13,17,37H2,2-5H3,(H,40,43)
InChIKeyBYDKVCCLVVYIRD-UHFFFAOYSA-N
XLogP4.60
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.51
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[6-[[4-(3-amino-5-methyl-4-propan-2-ylcyclohexyl)-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3-fluoro-5-hydroxyphenyl]-2-methylpropanoic acid
CID 137069157
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 70654809
N-[4-(3,5-dimethylcyclohexyl)-3-pyridinyl]-6-(4-ethoxy-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 123759602
N-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 143951540
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 70655474
N-[4-[(1S,3S,4R,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46179668
N-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide
CID 70907941
6-(3,4-difluorophenyl)-5-fluoro-N-[4-(3-hydroxy-5-methyl-4-propan-2-ylcyclohexyl)-3-pyridinyl]pyridine-2-carboxamide
CID 123707594
N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanyl-4-propanoylphenyl)pyridine-2-carboxamide
CID 77467556
N-[4-(3-amino-4,5-dimethylcyclohexyl)-3-pyridinyl]-6-[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 123330359
N-[4-(4-amino-6-propan-2-yloxan-2-yl)-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 123646132
N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(1S)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carboxamide
CID 70654904

Frequently Asked Questions

What is the IUPAC name of CID 123429853?
The IUPAC name of CID 123429853 (CID 123429853) is not available.
What is the SMILES notation for CID 123429853?
The canonical SMILES for CID 123429853 is [B]c1cc(OCC(=O)N(C)C)cc(F)c1-c1nc(C(=O)Nc2cnccc2C2CC(N)C(C(C)C)C(CC=C)C2)ccc1F.
What is the InChIKey of CID 123429853?
The InChIKey is BYDKVCCLVVYIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38BF2N5O3/c1-6-7-19-12-20(13-26(37)30(19)18(2)3)22-10-11-38-16-28(22)40-33(43)27-9-8-24(35)32(39-27)31-23(34)14-21(15-25(31)36)44-17-29(42)41(4)5/h6,8-11,14-16,18-20,26,30H,1,7,12-13,17,37H2,2-5H3,(H,40,43).
What are the key properties of CID 123429853?
CID 123429853 has a molecular weight of 601.51 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123429853 is sourced from PubChem (CID 123429853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).