1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)-2-pyridinyl]ethyl]urea

C23H23F9N6O3 — CID 167117094

IUPAC1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)-2-pyridinyl]ethyl]urea
SMILESCCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)[C@@H](c1cc(-c2cc(OC)n3nccc3n2)c(OC)cn1)C(F)(F)F
InChIInChI=1S/C23H23F9N6O3/c1-4-37(20(39)36-16(22(27,28)29)5-7-21(24,25)26)19(23(30,31)32)14-9-12(15(40-2)11-33-14)13-10-18(41-3)38-17(35-13)6-8-34-38/h6,8-11,16,19H,4-5,7H2,1-3H3,(H,36,39)/t16-,19-/m0/s1
InChIKeyLSIDUTZWKCZQFK-LPHOPBHVSA-N
MW602.46 g/mol
LogP5.72
Rot. Bonds9

About 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)-2-pyridinyl]ethyl]urea

1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)-2-pyridinyl]ethyl]urea (PubChem CID 167117094) has the molecular formula C23H23F9N6O3 and a molecular weight of 602.46 g/mol. Its IUPAC name is 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)-2-pyridinyl]ethyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)-2-pyridinyl]ethyl]urea
PubChem CID167117094
Molecular FormulaC23H23F9N6O3
Molecular Weight602.46 g/mol
Exact Mass602.17
IUPAC Name1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)-2-pyridinyl]ethyl]urea
SMILESCCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)[C@@H](c1cc(-c2cc(OC)n3nccc3n2)c(OC)cn1)C(F)(F)F
InChIInChI=1S/C23H23F9N6O3/c1-4-37(20(39)36-16(22(27,28)29)5-7-21(24,25)26)19(23(30,31)32)14-9-12(15(40-2)11-33-14)13-10-18(41-3)38-17(35-13)6-8-34-38/h6,8-11,16,19H,4-5,7H2,1-3H3,(H,36,39)/t16-,19-/m0/s1
InChIKeyLSIDUTZWKCZQFK-LPHOPBHVSA-N
XLogP5.72
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.46
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)-2-pyridinyl]ethyl]urea with MolForge

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Related Compounds

1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)-1-[2,2,2-trifluoro-1-[5-(7-methoxypyrazolo[1,5-a]pyridin-5-yl)-6-methylsulfanyl-3-pyridinyl]ethyl]urea
CID 174220455
1-ethyl-3-(1,1,1-trifluorobutan-2-yl)-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
CID 174220521
1-[1-(4-bromo-5-methoxy-2-pyridinyl)ethyl]-1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)urea
CID 174220605
3-(3,3-difluorobutan-2-yl)-1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
CID 167117057
3-[(2S)-3-cyclopropyl-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-2-methylimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
CID 164536358
1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]-3-[1,1,1-trifluoro-3-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl]urea
CID 171401174
1-(2,2-difluoroethyl)-3-(6,6,6-trifluorohexan-3-yl)-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
CID 174220546
1-ethyl-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-pyridinyl]ethyl]-3-(1,1,5-trifluoropentan-2-yl)urea
CID 174220268
1-[(1S)-1-[4-(5-amino-6-methoxypyrazin-2-yl)-5-methoxy-2-pyridinyl]-2,2,2-trifluoroethyl]-1-ethyl-3-[(E)-6,6,6-trifluorohex-4-en-3-yl]urea
CID 164536494
1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[8-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)imidazo[1,2-a]pyridin-6-yl]ethyl]urea
CID 164536470
3-cyclopropyl-1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
CID 171401122
1-ethyl-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]-3-[3-(trifluoromethyl)cyclobutyl]urea
CID 174220358

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)-2-pyridinyl]ethyl]urea?
The IUPAC name of 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)-2-pyridinyl]ethyl]urea (CID 167117094) is 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)-2-pyridinyl]ethyl]urea.
What is the SMILES notation for 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)-2-pyridinyl]ethyl]urea?
The canonical SMILES for 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)-2-pyridinyl]ethyl]urea is CCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)[C@@H](c1cc(-c2cc(OC)n3nccc3n2)c(OC)cn1)C(F)(F)F.
What is the InChIKey of 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)-2-pyridinyl]ethyl]urea?
The InChIKey is LSIDUTZWKCZQFK-LPHOPBHVSA-N. The full InChI is InChI=1S/C23H23F9N6O3/c1-4-37(20(39)36-16(22(27,28)29)5-7-21(24,25)26)19(23(30,31)32)14-9-12(15(40-2)11-33-14)13-10-18(41-3)38-17(35-13)6-8-34-38/h6,8-11,16,19H,4-5,7H2,1-3H3,(H,36,39)/t16-,19-/m0/s1.
What are the key properties of 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)-2-pyridinyl]ethyl]urea?
1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)-2-pyridinyl]ethyl]urea has a molecular weight of 602.46 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)-2-pyridinyl]ethyl]urea is sourced from PubChem (CID 167117094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).