1-[(2R,5S)-5-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea

C24H29F4N5OS — CID 23626228

IUPAC1-[(2R,5S)-5-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESNCc1ncc([C@]23CC[C@@H](N(CCN4CCCC4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)C2C3)s1
InChIInChI=1S/C24H29F4N5OS/c25-18-4-3-15(11-16(18)24(26,27)28)31-22(34)33(10-9-32-7-1-2-8-32)19-5-6-23(12-17(19)23)20-14-30-21(13-29)35-20/h3-4,11,14,17,19H,1-2,5-10,12-13,29H2,(H,31,34)/t17?,19-,23+/m1/s1
InChIKeyKVOBDYCIQQYMER-PNYWAOBFSA-N
MW511.59 g/mol
LogP4.81
Rot. Bonds7

About 1-[(2R,5S)-5-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea

1-[(2R,5S)-5-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 23626228) has the molecular formula C24H29F4N5OS and a molecular weight of 511.59 g/mol. Its IUPAC name is 1-[(2R,5S)-5-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[(2R,5S)-5-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID23626228
Molecular FormulaC24H29F4N5OS
Molecular Weight511.59 g/mol
Exact Mass511.20
IUPAC Name1-[(2R,5S)-5-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESNCc1ncc([C@]23CC[C@@H](N(CCN4CCCC4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)C2C3)s1
InChIInChI=1S/C24H29F4N5OS/c25-18-4-3-15(11-16(18)24(26,27)28)31-22(34)33(10-9-32-7-1-2-8-32)19-5-6-23(12-17(19)23)20-14-30-21(13-29)35-20/h3-4,11,14,17,19H,1-2,5-10,12-13,29H2,(H,31,34)/t17?,19-,23+/m1/s1
InChIKeyKVOBDYCIQQYMER-PNYWAOBFSA-N
XLogP4.81
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2R,5S)-5-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[(2R,5S)-5-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea (CID 23626228) is 1-[(2R,5S)-5-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[(2R,5S)-5-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[(2R,5S)-5-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea is NCc1ncc([C@]23CC[C@@H](N(CCN4CCCC4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)C2C3)s1.
What is the InChIKey of 1-[(2R,5S)-5-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is KVOBDYCIQQYMER-PNYWAOBFSA-N. The full InChI is InChI=1S/C24H29F4N5OS/c25-18-4-3-15(11-16(18)24(26,27)28)31-22(34)33(10-9-32-7-1-2-8-32)19-5-6-23(12-17(19)23)20-14-30-21(13-29)35-20/h3-4,11,14,17,19H,1-2,5-10,12-13,29H2,(H,31,34)/t17?,19-,23+/m1/s1.
What are the key properties of 1-[(2R,5S)-5-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea?
1-[(2R,5S)-5-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 511.59 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-5-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 23626228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).