CID 175736907

C32H43FN3O4S- — CID 175736907

IUPAC—
SMILESC[C@H]1C[C@H](C(=O)Nc2cc(C(CC3CC3)/C(c3ccncc3)=[S-](=O)/C(C)(C)C)ccc2F)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H43FN3O4S/c1-20-16-27(36(19-20)30(38)40-31(2,3)4)29(37)35-26-18-23(10-11-25(26)33)24(17-21-8-9-21)28(41(39)32(5,6)7)22-12-14-34-15-13-22/h10-15,18,20-21,24,27H,8-9,16-17,19H2,1-7H3,(H,35,37)/q-1/t20-,24?,27+/m0/s1
InChIKeyMKRIJYLCMPQUAL-OEBHRJGQSA-N
MW584.78 g/mol
LogP6.67
Rot. Bonds7

About CID 175736907

CID 175736907 (PubChem CID 175736907) has the molecular formula C32H43FN3O4S- and a molecular weight of 584.78 g/mol.

Molecular Properties

Compound NameCID 175736907
PubChem CID175736907
Molecular FormulaC32H43FN3O4S-
Molecular Weight584.78 g/mol
Exact Mass584.30
IUPAC Name—
SMILESC[C@H]1C[C@H](C(=O)Nc2cc(C(CC3CC3)/C(c3ccncc3)=[S-](=O)/C(C)(C)C)ccc2F)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H43FN3O4S/c1-20-16-27(36(19-20)30(38)40-31(2,3)4)29(37)35-26-18-23(10-11-25(26)33)24(17-21-8-9-21)28(41(39)32(5,6)7)22-12-14-34-15-13-22/h10-15,18,20-21,24,27H,8-9,16-17,19H2,1-7H3,(H,35,37)/q-1/t20-,24?,27+/m0/s1
InChIKeyMKRIJYLCMPQUAL-OEBHRJGQSA-N
XLogP6.67
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.78
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze CID 175736907 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R,4R)-2-[[5-[1-(tert-butylsulfonylamino)-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 175726168
tert-butyl (2R,4R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 137359517
butyl (2R,4R)-2-[[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 159360978
tert-butyl (2S,4R)-2-[(2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 41373933
sodium;(2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methylpyrrolidine-1,2-dicarboxamide;(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4-methylpyrrolidine-2-carboxamide;tert-butyl (2R,4R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate;(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydrochloride
CID 160506578
tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 137359493
tert-butyl 2-[(3-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 4537192
2-[[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid
CID 174185412
tert-butyl 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 162721442
tert-butyl (2R)-2-[[4-fluoro-3-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate
CID 166404912
tert-butyl (2R)-2-[(2,3,4-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 94920536
tert-butyl (2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(2,3,6-trifluorophenyl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 170955712

Frequently Asked Questions

What is the IUPAC name of CID 175736907?
The IUPAC name of CID 175736907 (CID 175736907) is not available.
What is the SMILES notation for CID 175736907?
The canonical SMILES for CID 175736907 is C[C@H]1C[C@H](C(=O)Nc2cc(C(CC3CC3)/C(c3ccncc3)=[S-](=O)/C(C)(C)C)ccc2F)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of CID 175736907?
The InChIKey is MKRIJYLCMPQUAL-OEBHRJGQSA-N. The full InChI is InChI=1S/C32H43FN3O4S/c1-20-16-27(36(19-20)30(38)40-31(2,3)4)29(37)35-26-18-23(10-11-25(26)33)24(17-21-8-9-21)28(41(39)32(5,6)7)22-12-14-34-15-13-22/h10-15,18,20-21,24,27H,8-9,16-17,19H2,1-7H3,(H,35,37)/q-1/t20-,24?,27+/m0/s1.
What are the key properties of CID 175736907?
CID 175736907 has a molecular weight of 584.78 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175736907 is sourced from PubChem (CID 175736907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).