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

C24H31F4N5OS — CID 71108898

IUPAC1-[(1R,2S,3R)-3-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-methylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESC[C@@H]1[C@H](N(CCN2CCCC2)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC[C@H]1c1cnc(CN)s1
InChIInChI=1S/C24H31F4N5OS/c1-15-17(21-14-30-22(13-29)35-21)5-7-20(15)33(11-10-32-8-2-3-9-32)23(34)31-16-4-6-19(25)18(12-16)24(26,27)28/h4,6,12,14-15,17,20H,2-3,5,7-11,13,29H2,1H3,(H,31,34)/t15-,17+,20+/m0/s1
InChIKeyYUBKULYYZRZERG-XAUMDUMWSA-N
MW513.61 g/mol
LogP5.27
Rot. Bonds7

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

1-[(1R,2S,3R)-3-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-methylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 71108898) has the molecular formula C24H31F4N5OS and a molecular weight of 513.61 g/mol. Its IUPAC name is 1-[(1R,2S,3R)-3-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-methylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[(1R,2S,3R)-3-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-methylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID71108898
Molecular FormulaC24H31F4N5OS
Molecular Weight513.61 g/mol
Exact Mass513.22
IUPAC Name1-[(1R,2S,3R)-3-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-methylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESC[C@@H]1[C@H](N(CCN2CCCC2)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC[C@H]1c1cnc(CN)s1
InChIInChI=1S/C24H31F4N5OS/c1-15-17(21-14-30-22(13-29)35-21)5-7-20(15)33(11-10-32-8-2-3-9-32)23(34)31-16-4-6-19(25)18(12-16)24(26,27)28/h4,6,12,14-15,17,20H,2-3,5,7-11,13,29H2,1H3,(H,31,34)/t15-,17+,20+/m0/s1
InChIKeyYUBKULYYZRZERG-XAUMDUMWSA-N
XLogP5.27
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.61
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3R)-3-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-methylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[(1R,2S,3R)-3-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-methylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea (CID 71108898) is 1-[(1R,2S,3R)-3-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-methylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[(1R,2S,3R)-3-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-methylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[(1R,2S,3R)-3-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-methylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea is C[C@@H]1[C@H](N(CCN2CCCC2)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC[C@H]1c1cnc(CN)s1.
What is the InChIKey of 1-[(1R,2S,3R)-3-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-methylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is YUBKULYYZRZERG-XAUMDUMWSA-N. The full InChI is InChI=1S/C24H31F4N5OS/c1-15-17(21-14-30-22(13-29)35-21)5-7-20(15)33(11-10-32-8-2-3-9-32)23(34)31-16-4-6-19(25)18(12-16)24(26,27)28/h4,6,12,14-15,17,20H,2-3,5,7-11,13,29H2,1H3,(H,31,34)/t15-,17+,20+/m0/s1.
What are the key properties of 1-[(1R,2S,3R)-3-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-methylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea?
1-[(1R,2S,3R)-3-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-methylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 513.61 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3R)-3-[2-(aminomethyl)-1,3-thiazol-5-yl]-2-methylcyclopentyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 71108898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).