CID 88931116

C31H37Cl2FN4O3 — CID 88931116

IUPAC—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)NC1CCC(CO)CC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C31H37Cl2FN4O3/c1-29(2)10-12-30(13-11-29)31(21-8-5-18(32)15-22(21)37-28(31)41)23(20-9-14-35-26(33)24(20)34)25(38-30)27(40)36-19-6-3-17(16-39)4-7-19/h5,8-9,14-15,17,19,23,25,38-39H,3-4,6-7,10-13,16H2,1-2H3,(H,36,40)(H,37,41)/t17?,19?,23-,25+,31+/m0/s1
InChIKeyNMFKGBXPSHKDRO-PDCAPKHWSA-N
MW603.57 g/mol
LogP5.48
Rot. Bonds4

About CID 88931116

CID 88931116 (PubChem CID 88931116) has the molecular formula C31H37Cl2FN4O3 and a molecular weight of 603.57 g/mol.

Molecular Properties

Compound NameCID 88931116
PubChem CID88931116
Molecular FormulaC31H37Cl2FN4O3
Molecular Weight603.57 g/mol
Exact Mass602.22
IUPAC Name—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)NC1CCC(CO)CC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C31H37Cl2FN4O3/c1-29(2)10-12-30(13-11-29)31(21-8-5-18(32)15-22(21)37-28(31)41)23(20-9-14-35-26(33)24(20)34)25(38-30)27(40)36-19-6-3-17(16-39)4-7-19/h5,8-9,14-15,17,19,23,25,38-39H,3-4,6-7,10-13,16H2,1-2H3,(H,36,40)(H,37,41)/t17?,19?,23-,25+,31+/m0/s1
InChIKeyNMFKGBXPSHKDRO-PDCAPKHWSA-N
XLogP5.48
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.57
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88931116?
The IUPAC name of CID 88931116 (CID 88931116) is not available.
What is the SMILES notation for CID 88931116?
The canonical SMILES for CID 88931116 is CC1(C)CCC2(CC1)N[C@@H](C(=O)NC1CCC(CO)CC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of CID 88931116?
The InChIKey is NMFKGBXPSHKDRO-PDCAPKHWSA-N. The full InChI is InChI=1S/C31H37Cl2FN4O3/c1-29(2)10-12-30(13-11-29)31(21-8-5-18(32)15-22(21)37-28(31)41)23(20-9-14-35-26(33)24(20)34)25(38-30)27(40)36-19-6-3-17(16-39)4-7-19/h5,8-9,14-15,17,19,23,25,38-39H,3-4,6-7,10-13,16H2,1-2H3,(H,36,40)(H,37,41)/t17?,19?,23-,25+,31+/m0/s1.
What are the key properties of CID 88931116?
CID 88931116 has a molecular weight of 603.57 g/mol, XLogP of 5.48, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88931116 is sourced from PubChem (CID 88931116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).