CID 141460490

C30H37Cl3FN5O5 — CID 141460490

IUPAC—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.Cl.O
InChIInChI=1S/C30H34Cl2FN5O4.ClH.H2O/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16;;/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41);1H;1H2/t16-,20+,21+,23-,30-;;/m1../s1
InChIKeyFEVTXDMNDPPQRO-CIPNXXNHSA-N
MW673.01 g/mol
LogP3.56
Rot. Bonds4

About CID 141460490

CID 141460490 (PubChem CID 141460490) has the molecular formula C30H37Cl3FN5O5 and a molecular weight of 673.01 g/mol.

Molecular Properties

Compound NameCID 141460490
PubChem CID141460490
Molecular FormulaC30H37Cl3FN5O5
Molecular Weight673.01 g/mol
Exact Mass671.18
IUPAC Name—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.Cl.O
InChIInChI=1S/C30H34Cl2FN5O4.ClH.H2O/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16;;/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41);1H;1H2/t16-,20+,21+,23-,30-;;/m1../s1
InChIKeyFEVTXDMNDPPQRO-CIPNXXNHSA-N
XLogP3.56
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.01
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 141460490?
The IUPAC name of CID 141460490 (CID 141460490) is not available.
What is the SMILES notation for CID 141460490?
The canonical SMILES for CID 141460490 is CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.Cl.O.
What is the InChIKey of CID 141460490?
The InChIKey is FEVTXDMNDPPQRO-CIPNXXNHSA-N. The full InChI is InChI=1S/C30H34Cl2FN5O4.ClH.H2O/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16;;/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41);1H;1H2/t16-,20+,21+,23-,30-;;/m1../s1.
What are the key properties of CID 141460490?
CID 141460490 has a molecular weight of 673.01 g/mol, XLogP of 3.56, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 141460490 is sourced from PubChem (CID 141460490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).