CID 176573619

C22H21F2N6OS- — CID 176573619

IUPAC—
SMILES[H]/N=[S-](=O)/[C@H](C)c1ccc(N2CCC(F)(F)C2)c(-c2cc3cc(-c4cn[nH]n4)ccc3[nH]2)c1
InChIInChI=1S/C22H21F2N6OS/c1-13(32(25)31)14-3-5-21(30-7-6-22(23,24)12-30)17(9-14)19-10-16-8-15(2-4-18(16)27-19)20-11-26-29-28-20/h2-5,8-11,13,25,27H,6-7,12H2,1H3,(H,26,28,29)/q-1/t13-/m1/s1
InChIKeyJMVUJYGVTRJHNK-CYBMUJFWSA-N
MW455.51 g/mol
LogP5.25
Rot. Bonds5

About CID 176573619

CID 176573619 (PubChem CID 176573619) has the molecular formula C22H21F2N6OS- and a molecular weight of 455.51 g/mol.

Molecular Properties

Compound NameCID 176573619
PubChem CID176573619
Molecular FormulaC22H21F2N6OS-
Molecular Weight455.51 g/mol
Exact Mass455.15
IUPAC Name—
SMILES[H]/N=[S-](=O)/[C@H](C)c1ccc(N2CCC(F)(F)C2)c(-c2cc3cc(-c4cn[nH]n4)ccc3[nH]2)c1
InChIInChI=1S/C22H21F2N6OS/c1-13(32(25)31)14-3-5-21(30-7-6-22(23,24)12-30)17(9-14)19-10-16-8-15(2-4-18(16)27-19)20-11-26-29-28-20/h2-5,8-11,13,25,27H,6-7,12H2,1H3,(H,26,28,29)/q-1/t13-/m1/s1
InChIKeyJMVUJYGVTRJHNK-CYBMUJFWSA-N
XLogP5.25
TPSA101.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

[4-(3,3-difluoropyrrolidin-1-yl)-3-[5-(2H-triazol-4-yl)-1H-indol-2-yl]phenyl]-ethyl-imino-oxo-λ6-sulfane
CID 176573732
CID 176573455
CID 176573455
N-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]-oxo-propyl-λ6-sulfanylidene]acetamide
CID 176573521
3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonimidoyl]cyclobutan-1-amine
CID 176573691
[6-(3,3-difluoropyrrolidin-1-yl)-5-(1H-indol-2-yl)-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane
CID 176573472
3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methyl-N-(oxetan-3-yl)propanamide
CID 168941105
2-[5-(azetidin-1-ylsulfonyl)-2-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-pyrrolo[3,2-b]pyridine;molecular hydrogen
CID 168941111
N-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfanyl-N-methylethanamine;3-(1H-indol-2-yl)-4-(3-methoxyazetidin-1-yl)-N,N-dimethylbenzenesulfinamide
CID 168941178
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-piperidin-1-yl-1H-indol-2-yl)-1H-pyrazolo[4,3-b]pyridine
CID 137114699
4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide
CID 168941246
2-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylamino]-N-(2-methoxyethyl)-N,2-dimethylpropanamide
CID 168941041
2-(4-carbamimidoyl-2-methylphenyl)-1H-indole-5-carboximidamide
CID 53320554

Frequently Asked Questions

What is the IUPAC name of CID 176573619?
The IUPAC name of CID 176573619 (CID 176573619) is not available.
What is the SMILES notation for CID 176573619?
The canonical SMILES for CID 176573619 is [H]/N=[S-](=O)/[C@H](C)c1ccc(N2CCC(F)(F)C2)c(-c2cc3cc(-c4cn[nH]n4)ccc3[nH]2)c1.
What is the InChIKey of CID 176573619?
The InChIKey is JMVUJYGVTRJHNK-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H21F2N6OS/c1-13(32(25)31)14-3-5-21(30-7-6-22(23,24)12-30)17(9-14)19-10-16-8-15(2-4-18(16)27-19)20-11-26-29-28-20/h2-5,8-11,13,25,27H,6-7,12H2,1H3,(H,26,28,29)/q-1/t13-/m1/s1.
What are the key properties of CID 176573619?
CID 176573619 has a molecular weight of 455.51 g/mol, XLogP of 5.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176573619 is sourced from PubChem (CID 176573619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).