(3R)-1-[(2-chlorophenyl)-[2-[[1-(3-fluorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol

C23H23ClFN3OS — CID 126487124

IUPAC(3R)-1-[(2-chlorophenyl)-[2-[[1-(3-fluorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol
SMILESO[C@@H]1CCN(C(c2cnc(NC3(c4cccc(F)c4)CC3)s2)c2ccccc2Cl)C1
InChIInChI=1S/C23H23ClFN3OS/c24-19-7-2-1-6-18(19)21(28-11-8-17(29)14-28)20-13-26-22(30-20)27-23(9-10-23)15-4-3-5-16(25)12-15/h1-7,12-13,17,21,29H,8-11,14H2,(H,26,27)/t17-,21?/m1/s1
InChIKeyPQOIORBOYFSYQQ-OQHSHRKDSA-N
MW443.98 g/mol
LogP5.19
Rot. Bonds6

About (3R)-1-[(2-chlorophenyl)-[2-[[1-(3-fluorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol

(3R)-1-[(2-chlorophenyl)-[2-[[1-(3-fluorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol (PubChem CID 126487124) has the molecular formula C23H23ClFN3OS and a molecular weight of 443.98 g/mol. Its IUPAC name is (3R)-1-[(2-chlorophenyl)-[2-[[1-(3-fluorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[(2-chlorophenyl)-[2-[[1-(3-fluorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol
PubChem CID126487124
Molecular FormulaC23H23ClFN3OS
Molecular Weight443.98 g/mol
Exact Mass443.12
IUPAC Name(3R)-1-[(2-chlorophenyl)-[2-[[1-(3-fluorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol
SMILESO[C@@H]1CCN(C(c2cnc(NC3(c4cccc(F)c4)CC3)s2)c2ccccc2Cl)C1
InChIInChI=1S/C23H23ClFN3OS/c24-19-7-2-1-6-18(19)21(28-11-8-17(29)14-28)20-13-26-22(30-20)27-23(9-10-23)15-4-3-5-16(25)12-15/h1-7,12-13,17,21,29H,8-11,14H2,(H,26,27)/t17-,21?/m1/s1
InChIKeyPQOIORBOYFSYQQ-OQHSHRKDSA-N
XLogP5.19
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2-chlorophenyl)-[2-[[1-(3-fluorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[(2-chlorophenyl)-[2-[[1-(3-fluorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol (CID 126487124) is (3R)-1-[(2-chlorophenyl)-[2-[[1-(3-fluorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[(2-chlorophenyl)-[2-[[1-(3-fluorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[(2-chlorophenyl)-[2-[[1-(3-fluorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol is O[C@@H]1CCN(C(c2cnc(NC3(c4cccc(F)c4)CC3)s2)c2ccccc2Cl)C1.
What is the InChIKey of (3R)-1-[(2-chlorophenyl)-[2-[[1-(3-fluorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol?
The InChIKey is PQOIORBOYFSYQQ-OQHSHRKDSA-N. The full InChI is InChI=1S/C23H23ClFN3OS/c24-19-7-2-1-6-18(19)21(28-11-8-17(29)14-28)20-13-26-22(30-20)27-23(9-10-23)15-4-3-5-16(25)12-15/h1-7,12-13,17,21,29H,8-11,14H2,(H,26,27)/t17-,21?/m1/s1.
What are the key properties of (3R)-1-[(2-chlorophenyl)-[2-[[1-(3-fluorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol?
(3R)-1-[(2-chlorophenyl)-[2-[[1-(3-fluorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol has a molecular weight of 443.98 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2-chlorophenyl)-[2-[[1-(3-fluorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 126487124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).