CID 89089382

C27H31Cl2FN4O3 — CID 89089382

IUPAC—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)OC(C)(C)C)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ncc21
InChIInChI=1S/C27H31Cl2FN4O3/c1-24(2,3)37-22(35)20-18(14-6-11-31-21(29)19(14)30)27(26(34-20)9-7-25(4,5)8-10-26)15-13-32-17(28)12-16(15)33-23(27)36/h6,11-13,18,20,34H,7-10H2,1-5H3,(H,33,36)/t18-,20+,27+/m0/s1
InChIKeyGTXPMBPWIMBSSL-CPLYKCMESA-N
MW549.47 g/mol
LogP5.55
Rot. Bonds2

About CID 89089382

CID 89089382 (PubChem CID 89089382) has the molecular formula C27H31Cl2FN4O3 and a molecular weight of 549.47 g/mol.

Molecular Properties

Compound NameCID 89089382
PubChem CID89089382
Molecular FormulaC27H31Cl2FN4O3
Molecular Weight549.47 g/mol
Exact Mass548.18
IUPAC Name—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)OC(C)(C)C)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ncc21
InChIInChI=1S/C27H31Cl2FN4O3/c1-24(2,3)37-22(35)20-18(14-6-11-31-21(29)19(14)30)27(26(34-20)9-7-25(4,5)8-10-26)15-13-32-17(28)12-16(15)33-23(27)36/h6,11-13,18,20,34H,7-10H2,1-5H3,(H,33,36)/t18-,20+,27+/m0/s1
InChIKeyGTXPMBPWIMBSSL-CPLYKCMESA-N
XLogP5.55
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.47
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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TWFKFVHSXJKVJU-SAIQOWAYSA-N
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Frequently Asked Questions

What is the IUPAC name of CID 89089382?
The IUPAC name of CID 89089382 (CID 89089382) is not available.
What is the SMILES notation for CID 89089382?
The canonical SMILES for CID 89089382 is CC1(C)CCC2(CC1)N[C@@H](C(=O)OC(C)(C)C)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ncc21.
What is the InChIKey of CID 89089382?
The InChIKey is GTXPMBPWIMBSSL-CPLYKCMESA-N. The full InChI is InChI=1S/C27H31Cl2FN4O3/c1-24(2,3)37-22(35)20-18(14-6-11-31-21(29)19(14)30)27(26(34-20)9-7-25(4,5)8-10-26)15-13-32-17(28)12-16(15)33-23(27)36/h6,11-13,18,20,34H,7-10H2,1-5H3,(H,33,36)/t18-,20+,27+/m0/s1.
What are the key properties of CID 89089382?
CID 89089382 has a molecular weight of 549.47 g/mol, XLogP of 5.55, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89089382 is sourced from PubChem (CID 89089382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).