(3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C21H19ClFN5OS — CID 87538379

IUPAC(3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(c1cccc(Cl)c1F)N1C[C@@H]2C[C@H]1CN2Cc1cccc(Nc2nccs2)n1
InChIInChI=1S/C21H19ClFN5OS/c22-17-5-2-4-16(19(17)23)20(29)28-12-14-9-15(28)11-27(14)10-13-3-1-6-18(25-13)26-21-24-7-8-30-21/h1-8,14-15H,9-12H2,(H,24,25,26)/t14-,15-/m0/s1
InChIKeySLBWZMZEUNRUNH-GJZGRUSLSA-N
MW443.94 g/mol
LogP4.17
Rot. Bonds5

About (3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

(3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 87538379) has the molecular formula C21H19ClFN5OS and a molecular weight of 443.94 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID87538379
Molecular FormulaC21H19ClFN5OS
Molecular Weight443.94 g/mol
Exact Mass443.10
IUPAC Name(3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(c1cccc(Cl)c1F)N1C[C@@H]2C[C@H]1CN2Cc1cccc(Nc2nccs2)n1
InChIInChI=1S/C21H19ClFN5OS/c22-17-5-2-4-16(19(17)23)20(29)28-12-14-9-15(28)11-27(14)10-13-3-1-6-18(25-13)26-21-24-7-8-30-21/h1-8,14-15H,9-12H2,(H,24,25,26)/t14-,15-/m0/s1
InChIKeySLBWZMZEUNRUNH-GJZGRUSLSA-N
XLogP4.17
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 87538379) is (3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for (3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is O=C(c1cccc(Cl)c1F)N1C[C@@H]2C[C@H]1CN2Cc1cccc(Nc2nccs2)n1.
What is the InChIKey of (3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is SLBWZMZEUNRUNH-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H19ClFN5OS/c22-17-5-2-4-16(19(17)23)20(29)28-12-14-9-15(28)11-27(14)10-13-3-1-6-18(25-13)26-21-24-7-8-30-21/h1-8,14-15H,9-12H2,(H,24,25,26)/t14-,15-/m0/s1.
What are the key properties of (3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
(3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 443.94 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-fluorophenyl)-[(1S,4S)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 87538379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).