(4R,7S,8S,9R)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-8-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene

C20H25ClFN5S — CID 170374879

IUPAC(4R,7S,8S,9R)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-8-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)C[C@@H](CC)[C@@]1(C)[C@@H]3CC[C@H](CN21)N3
InChIInChI=1S/C20H25ClFN5S/c1-4-10-8-12-14-16(15(22)17(21)24-12)25-19(28-5-2)26-18(14)27-9-11-6-7-13(23-11)20(10,27)3/h10-11,13,23H,4-9H2,1-3H3/t10-,11-,13+,20+/m1/s1
InChIKeyHITZCHZNEVVIDD-CTAAJSADSA-N
MW421.97 g/mol
LogP4.21
Rot. Bonds3

About (4R,7S,8S,9R)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-8-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene

(4R,7S,8S,9R)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-8-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene (PubChem CID 170374879) has the molecular formula C20H25ClFN5S and a molecular weight of 421.97 g/mol. Its IUPAC name is (4R,7S,8S,9R)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-8-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene.

Molecular Properties

Compound Name(4R,7S,8S,9R)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-8-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
PubChem CID170374879
Molecular FormulaC20H25ClFN5S
Molecular Weight421.97 g/mol
Exact Mass421.15
IUPAC Name(4R,7S,8S,9R)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-8-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)C[C@@H](CC)[C@@]1(C)[C@@H]3CC[C@H](CN21)N3
InChIInChI=1S/C20H25ClFN5S/c1-4-10-8-12-14-16(15(22)17(21)24-12)25-19(28-5-2)26-18(14)27-9-11-6-7-13(23-11)20(10,27)3/h10-11,13,23H,4-9H2,1-3H3/t10-,11-,13+,20+/m1/s1
InChIKeyHITZCHZNEVVIDD-CTAAJSADSA-N
XLogP4.21
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,7S,8S,9R)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-8-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S,8S,9R)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-8-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene?
The IUPAC name of (4R,7S,8S,9R)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-8-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene (CID 170374879) is (4R,7S,8S,9R)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-8-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene.
What is the SMILES notation for (4R,7S,8S,9R)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-8-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene?
The canonical SMILES for (4R,7S,8S,9R)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-8-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene is CCSc1nc2c3c(nc(Cl)c(F)c3n1)C[C@@H](CC)[C@@]1(C)[C@@H]3CC[C@H](CN21)N3.
What is the InChIKey of (4R,7S,8S,9R)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-8-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene?
The InChIKey is HITZCHZNEVVIDD-CTAAJSADSA-N. The full InChI is InChI=1S/C20H25ClFN5S/c1-4-10-8-12-14-16(15(22)17(21)24-12)25-19(28-5-2)26-18(14)27-9-11-6-7-13(23-11)20(10,27)3/h10-11,13,23H,4-9H2,1-3H3/t10-,11-,13+,20+/m1/s1.
What are the key properties of (4R,7S,8S,9R)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-8-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene?
(4R,7S,8S,9R)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-8-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene has a molecular weight of 421.97 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8S,9R)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-8-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene is sourced from PubChem (CID 170374879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).