CID 88998604

C42H40BF2N5OS — CID 88998604

IUPAC—
SMILES[B]c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1NC(Cc1cc(F)cc(F)c1)C(O)CNC1CSCc2ccc(CC)cc21
InChIInChI=1S/C42H40BF2N5OS/c1-2-28-18-19-30-26-52-27-38(36(30)22-28)46-25-39(51)37(23-29-20-34(44)24-35(45)21-29)47-41-40(43)48-50(49-41)42(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h3-22,24,37-39,46,51H,2,23,25-27H2,1H3,(H,47,49)
InChIKeyTXUNDQZVDFJORT-UHFFFAOYSA-N
MW711.69 g/mol
LogP6.71
Rot. Bonds13

About CID 88998604

CID 88998604 (PubChem CID 88998604) has the molecular formula C42H40BF2N5OS and a molecular weight of 711.69 g/mol.

Molecular Properties

Compound NameCID 88998604
PubChem CID88998604
Molecular FormulaC42H40BF2N5OS
Molecular Weight711.69 g/mol
Exact Mass711.30
IUPAC Name—
SMILES[B]c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1NC(Cc1cc(F)cc(F)c1)C(O)CNC1CSCc2ccc(CC)cc21
InChIInChI=1S/C42H40BF2N5OS/c1-2-28-18-19-30-26-52-27-38(36(30)22-28)46-25-39(51)37(23-29-20-34(44)24-35(45)21-29)47-41-40(43)48-50(49-41)42(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h3-22,24,37-39,46,51H,2,23,25-27H2,1H3,(H,47,49)
InChIKeyTXUNDQZVDFJORT-UHFFFAOYSA-N
XLogP6.71
TPSA75.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.69
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-difluorophenyl)-1-[(6-ethyl-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-(1,3-thiazol-2-ylamino)butan-2-ol
CID 143107564
4-(3,5-difluorophenyl)-1-[(6-ethyl-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-(1,2,5-thiadiazol-3-ylamino)butan-2-ol
CID 143107537
1-[1-(3,5-difluorophenyl)-4-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-hydroxybutan-2-yl]-3-phenylurea
CID 67575488
3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-ol
CID 59599247
4-(3,5-difluorophenyl)-1-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-(1,3-thiazol-2-ylamino)butan-2-ol
CID 59599291
phenyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]carbamate
CID 10074470
N-[1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide
CID 91448530
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(5R)-3-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68538482
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide
CID 87488010
3-[(2-bromo-1,3-thiazol-5-yl)amino]-4-(3,5-difluorophenyl)-1-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-ol
CID 59599396
phenyl N-[1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-hydroxybutan-2-yl]carbamate
CID 70284177
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]pyrazine-2-carboxamide
CID 69298752

Frequently Asked Questions

What is the IUPAC name of CID 88998604?
The IUPAC name of CID 88998604 (CID 88998604) is not available.
What is the SMILES notation for CID 88998604?
The canonical SMILES for CID 88998604 is [B]c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1NC(Cc1cc(F)cc(F)c1)C(O)CNC1CSCc2ccc(CC)cc21.
What is the InChIKey of CID 88998604?
The InChIKey is TXUNDQZVDFJORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40BF2N5OS/c1-2-28-18-19-30-26-52-27-38(36(30)22-28)46-25-39(51)37(23-29-20-34(44)24-35(45)21-29)47-41-40(43)48-50(49-41)42(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h3-22,24,37-39,46,51H,2,23,25-27H2,1H3,(H,47,49).
What are the key properties of CID 88998604?
CID 88998604 has a molecular weight of 711.69 g/mol, XLogP of 6.71, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88998604 is sourced from PubChem (CID 88998604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).