CID 161358680

C50H44F8N12O5S3 — CID 161358680

IUPAC—

SMILESC=CCC1NCCn2c1nnc2C(F)(F)F.C=CCC1c2nnc(C(F)(F)F)n2CCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.S.S=S

InChIInChI=1S/C25H20F4N6O2.C16H11FN2O3.C9H11F3N4.S2.H2S/c1-2-5-20-21-31-33-24(25(27,28)29)35(21)11-10-34(20)23(37)17-12-14(8-9-18(17)26)13-19-15-6-3-4-7-16(15)22(36)32-30-19;17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14;1-2-3-6-7-14-15-8(9(10,11)12)16(7)5-4-13-6;1-2;/h2-4,6-9,12,20H,1,5,10-11,13H2,(H,32,36);1-7H,8H2,(H,19,20)(H,21,22);2,6,13H,1,3-5H2;;1H2

InChIKeyVOWPMDNNDAKWHC-UHFFFAOYSA-N

MW1141.17 g/mol

LogP8.01

Rot. Bonds10

About CID 161358680

CID 161358680 (PubChem CID 161358680) has the molecular formula C50H44F8N12O5S3 and a molecular weight of 1141.17 g/mol.

Molecular Properties

Compound Name	CID 161358680
PubChem CID	161358680
Molecular Formula	C50H44F8N12O5S3
Molecular Weight	1141.17 g/mol
Exact Mass	1140.26
IUPAC Name	—
SMILES	C=CCC1NCCn2c1nnc2C(F)(F)F.C=CCC1c2nnc(C(F)(F)F)n2CCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.S.S=S
InChI	InChI=1S/C25H20F4N6O2.C16H11FN2O3.C9H11F3N4.S2.H2S/c1-2-5-20-21-31-33-24(25(27,28)29)35(21)11-10-34(20)23(37)17-12-14(8-9-18(17)26)13-19-15-6-3-4-7-16(15)22(36)32-30-19;17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14;1-2-3-6-7-14-15-8(9(10,11)12)16(7)5-4-13-6;1-2;/h2-4,6-9,12,20H,1,5,10-11,13H2,(H,32,36);1-7H,8H2,(H,19,20)(H,21,22);2,6,13H,1,3-5H2;;1H2
InChIKey	VOWPMDNNDAKWHC-UHFFFAOYSA-N
XLogP	8.01
TPSA	222.56 Å²
H-Bond Donors	4
H-Bond Acceptors	15
Rotatable Bonds	10
Heavy Atoms	78
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.17
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 161358680?

The IUPAC name of CID 161358680 (CID 161358680) is not available.

What is the SMILES notation for CID 161358680?

The canonical SMILES for CID 161358680 is C=CCC1NCCn2c1nnc2C(F)(F)F.C=CCC1c2nnc(C(F)(F)F)n2CCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.S.S=S.

What is the InChIKey of CID 161358680?

The InChIKey is VOWPMDNNDAKWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N6O2.C16H11FN2O3.C9H11F3N4.S2.H2S/c1-2-5-20-21-31-33-24(25(27,28)29)35(21)11-10-34(20)23(37)17-12-14(8-9-18(17)26)13-19-15-6-3-4-7-16(15)22(36)32-30-19;17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14;1-2-3-6-7-14-15-8(9(10,11)12)16(7)5-4-13-6;1-2;/h2-4,6-9,12,20H,1,5,10-11,13H2,(H,32,36);1-7H,8H2,(H,19,20)(H,21,22);2,6,13H,1,3-5H2;;1H2.

What are the key properties of CID 161358680?

CID 161358680 has a molecular weight of 1141.17 g/mol, XLogP of 8.01, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161358680 is sourced from PubChem (CID 161358680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).