CID 170791960

C28H32BFN8O3 — CID 170791960

IUPAC—
SMILES[B][C@]1(C)Oc2cc(cnc2NCOC(=O)C(N)C(C)C)-c2c(cnn2CC)Cc2nn(C)nc2-c2ccc(F)cc21
InChIInChI=1S/C28H32BFN8O3/c1-6-38-25-16(13-34-38)9-21-24(36-37(5)35-21)19-8-7-18(30)11-20(19)28(4,29)41-22-10-17(25)12-32-26(22)33-14-40-27(39)23(31)15(2)3/h7-8,10-13,15,23H,6,9,14,31H2,1-5H3,(H,32,33)/t23?,28-/m1/s1
InChIKeyBGEUZRRKWOZRLT-GBAZGAGXSA-N
MW558.43 g/mol
LogP3.12
Rot. Bonds6

About CID 170791960

CID 170791960 (PubChem CID 170791960) has the molecular formula C28H32BFN8O3 and a molecular weight of 558.43 g/mol.

Molecular Properties

Compound NameCID 170791960
PubChem CID170791960
Molecular FormulaC28H32BFN8O3
Molecular Weight558.43 g/mol
Exact Mass558.27
IUPAC Name—
SMILES[B][C@]1(C)Oc2cc(cnc2NCOC(=O)C(N)C(C)C)-c2c(cnn2CC)Cc2nn(C)nc2-c2ccc(F)cc21
InChIInChI=1S/C28H32BFN8O3/c1-6-38-25-16(13-34-38)9-21-24(36-37(5)35-21)19-8-7-18(30)11-20(19)28(4,29)41-22-10-17(25)12-32-26(22)33-14-40-27(39)23(31)15(2)3/h7-8,10-13,15,23H,6,9,14,31H2,1-5H3,(H,32,33)/t23?,28-/m1/s1
InChIKeyBGEUZRRKWOZRLT-GBAZGAGXSA-N
XLogP3.12
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Zidesamtinib
CID 166560233
[19-Amino-3-(2,2-difluoroethyl)-13-fluoro-5,16-dimethyl-9-(methylamino)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-8-ylidene]methyl-methylazanium
CID 163657584
(Method G)
CID 171529186
3-(2,2-difluoroethyl)-13-fluoro-9-N,5,16-trimethyl-8-(methylaminomethylidene)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-9,19-diamine
CID 163657585
3-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}-5-[3-methyl-1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine
CID 54588488
3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 54588542
3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-4-(3-methyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 67469171
3-[1-[5-Fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-(3-methyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 76155036
3-[1-[5-Fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 76155049
tert-butyl 4-[4-(6-amino-5-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}pyridin-3-yl)-3-methyl-1H-pyrazol-1-yl]piperidine-1-carboxylate
CID 86691102
3-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]pyrrolidin-2-one
CID 89713235
(19R)-22-amino-16-fluoro-4,10,19-trimethyl-20-oxa-4,5,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaene-3-carbonitrile
CID 118002859

Frequently Asked Questions

What is the IUPAC name of CID 170791960?
The IUPAC name of CID 170791960 (CID 170791960) is not available.
What is the SMILES notation for CID 170791960?
The canonical SMILES for CID 170791960 is [B][C@]1(C)Oc2cc(cnc2NCOC(=O)C(N)C(C)C)-c2c(cnn2CC)Cc2nn(C)nc2-c2ccc(F)cc21.
What is the InChIKey of CID 170791960?
The InChIKey is BGEUZRRKWOZRLT-GBAZGAGXSA-N. The full InChI is InChI=1S/C28H32BFN8O3/c1-6-38-25-16(13-34-38)9-21-24(36-37(5)35-21)19-8-7-18(30)11-20(19)28(4,29)41-22-10-17(25)12-32-26(22)33-14-40-27(39)23(31)15(2)3/h7-8,10-13,15,23H,6,9,14,31H2,1-5H3,(H,32,33)/t23?,28-/m1/s1.
What are the key properties of CID 170791960?
CID 170791960 has a molecular weight of 558.43 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170791960 is sourced from PubChem (CID 170791960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).