CID 170673469

C50H55Cl2FN8O4 — CID 170673469

IUPAC—
SMILESCC1(C)CCC2(CC1)C[C@@H](C(=O)NC1CCC(CN3CCC(C#Cc4ccn5c(N6CCC(=O)NC6=O)cnc5c4)CC3)CC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C50H55Cl2FN8O4/c1-48(2)16-18-49(19-17-48)27-36(42(35-11-20-54-44(52)43(35)53)50(49)37-10-7-33(51)26-38(37)57-46(50)64)45(63)56-34-8-5-32(6-9-34)29-59-21-12-30(13-22-59)3-4-31-14-23-60-39(25-31)55-28-41(60)61-24-15-40(62)58-47(61)65/h7,10-11,14,20,23,25-26,28,30,32,34,36,42H,5-6,8-9,12-13,15-19,21-22,24,27,29H2,1-2H3,(H,56,63)(H,57,64)(H,58,62,65)/t32?,34?,36-,42+,50-/m1/s1
InChIKeySONQVOHMYPLQMB-QVPQETIUSA-N
MW921.95 g/mol
LogP8.64
Rot. Bonds6

About CID 170673469

CID 170673469 (PubChem CID 170673469) has the molecular formula C50H55Cl2FN8O4 and a molecular weight of 921.95 g/mol.

Molecular Properties

Compound NameCID 170673469
PubChem CID170673469
Molecular FormulaC50H55Cl2FN8O4
Molecular Weight921.95 g/mol
Exact Mass920.37
IUPAC Name—
SMILESCC1(C)CCC2(CC1)C[C@@H](C(=O)NC1CCC(CN3CCC(C#Cc4ccn5c(N6CCC(=O)NC6=O)cnc5c4)CC3)CC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C50H55Cl2FN8O4/c1-48(2)16-18-49(19-17-48)27-36(42(35-11-20-54-44(52)43(35)53)50(49)37-10-7-33(51)26-38(37)57-46(50)64)45(63)56-34-8-5-32(6-9-34)29-59-21-12-30(13-22-59)3-4-31-14-23-60-39(25-31)55-28-41(60)61-24-15-40(62)58-47(61)65/h7,10-11,14,20,23,25-26,28,30,32,34,36,42H,5-6,8-9,12-13,15-19,21-22,24,27,29H2,1-2H3,(H,56,63)(H,57,64)(H,58,62,65)/t32?,34?,36-,42+,50-/m1/s1
InChIKeySONQVOHMYPLQMB-QVPQETIUSA-N
XLogP8.64
TPSA141.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.95
LogP ≤ 58.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 170673469?
The IUPAC name of CID 170673469 (CID 170673469) is not available.
What is the SMILES notation for CID 170673469?
The canonical SMILES for CID 170673469 is CC1(C)CCC2(CC1)C[C@@H](C(=O)NC1CCC(CN3CCC(C#Cc4ccn5c(N6CCC(=O)NC6=O)cnc5c4)CC3)CC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of CID 170673469?
The InChIKey is SONQVOHMYPLQMB-QVPQETIUSA-N. The full InChI is InChI=1S/C50H55Cl2FN8O4/c1-48(2)16-18-49(19-17-48)27-36(42(35-11-20-54-44(52)43(35)53)50(49)37-10-7-33(51)26-38(37)57-46(50)64)45(63)56-34-8-5-32(6-9-34)29-59-21-12-30(13-22-59)3-4-31-14-23-60-39(25-31)55-28-41(60)61-24-15-40(62)58-47(61)65/h7,10-11,14,20,23,25-26,28,30,32,34,36,42H,5-6,8-9,12-13,15-19,21-22,24,27,29H2,1-2H3,(H,56,63)(H,57,64)(H,58,62,65)/t32?,34?,36-,42+,50-/m1/s1.
What are the key properties of CID 170673469?
CID 170673469 has a molecular weight of 921.95 g/mol, XLogP of 8.64, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170673469 is sourced from PubChem (CID 170673469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).