1-[(1S,2S,4S,5S)-5-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-bicyclo[2.2.1]heptanyl]-3-[3-(trifluoromethyl)phenyl]urea

C27H31F3N8O — CID 166866983

About 1-[(1S,2S,4S,5S)-5-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-bicyclo[2.2.1]heptanyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(1S,2S,4S,5S)-5-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-bicyclo[2.2.1]heptanyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 166866983) has the molecular formula C27H31F3N8O and a molecular weight of 540.59 g/mol. Its IUPAC name is 1-[(1S,2S,4S,5S)-5-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-bicyclo[2.2.1]heptanyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(1S,2S,4S,5S)-5-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-bicyclo[2.2.1]heptanyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 166866983
• Molecular Formula: C27H31F3N8O
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.26
• IUPAC Name: 1-[(1S,2S,4S,5S)-5-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-bicyclo[2.2.1]heptanyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1C[C@@H]2C[C@H]1C[C@@H]2Nc1nccc(Nc2cc(C3CCCC3)[nH]n2)n1
• InChI: InChI=1S/C27H31F3N8O/c28-27(29,30)18-6-3-7-19(13-18)32-26(39)34-21-12-16-10-17(21)11-20(16)33-25-31-9-8-23(36-25)35-24-14-22(37-38-24)15-4-1-2-5-15/h3,6-9,13-17,20-21H,1-2,4-5,10-12H2,(H2,32,34,39)(H3,31,33,35,36,37,38)/t16-,17-,20-,21-/m0/s1
• InChIKey: PXNQTFJALGLJMW-USNOLKROSA-N
• XLogP: 6.02
• TPSA: 119.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S,5S)-5-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-bicyclo[2.2.1]heptanyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(1S,2S,4S,5S)-5-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-bicyclo[2.2.1]heptanyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 166866983) is 1-[(1S,2S,4S,5S)-5-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-bicyclo[2.2.1]heptanyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(1S,2S,4S,5S)-5-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-bicyclo[2.2.1]heptanyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(1S,2S,4S,5S)-5-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-bicyclo[2.2.1]heptanyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1C[C@@H]2C[C@H]1C[C@@H]2Nc1nccc(Nc2cc(C3CCCC3)[nH]n2)n1.

What is the InChIKey of 1-[(1S,2S,4S,5S)-5-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-bicyclo[2.2.1]heptanyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is PXNQTFJALGLJMW-USNOLKROSA-N. The full InChI is InChI=1S/C27H31F3N8O/c28-27(29,30)18-6-3-7-19(13-18)32-26(39)34-21-12-16-10-17(21)11-20(16)33-25-31-9-8-23(36-25)35-24-14-22(37-38-24)15-4-1-2-5-15/h3,6-9,13-17,20-21H,1-2,4-5,10-12H2,(H2,32,34,39)(H3,31,33,35,36,37,38)/t16-,17-,20-,21-/m0/s1.

What are the key properties of 1-[(1S,2S,4S,5S)-5-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-bicyclo[2.2.1]heptanyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[(1S,2S,4S,5S)-5-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-bicyclo[2.2.1]heptanyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 540.59 g/mol, XLogP of 6.02, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2S,4S,5S)-5-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-bicyclo[2.2.1]heptanyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 166866983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).