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3-(1-cyclopropyl-4-fluorobutyl)-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

C26H32F4N6O3 — CID 171401107

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(1-cyclopropyl-4-fluorobutyl)-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
SMILESCCN(C(=O)NC(CCCF)C1CC1)[C@@H](c1cc(-c2cn3cc(C)nc3c(OC)n2)c(OC)cn1)C(F)(F)F
InChIInChI=1S/C26H32F4N6O3/c1-5-36(25(37)34-18(7-6-10-27)16-8-9-16)22(26(28,29)30)19-11-17(21(38-3)12-31-19)20-14-35-13-15(2)32-23(35)24(33-20)39-4/h11-14,16,18,22H,5-10H2,1-4H3,(H,34,37)/t18?,22-/m0/s1
InChIKeyUSXAMOLUCIDOIX-YSYXNDDBSA-N
MW552.57 g/mol
LogP5.28
Rot. Bonds11

About 3-(1-cyclopropyl-4-fluorobutyl)-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

3-(1-cyclopropyl-4-fluorobutyl)-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 (PubChem CID 171401107) has the molecular formula C26H32F4N6O3 and a molecular weight of 552.57 g/mol. Its IUPAC name is 3-(1-cyclopropyl-4-fluorobutyl)-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.

Molecular Properties

Compound Name3-(1-cyclopropyl-4-fluorobutyl)-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
PubChem CID171401107
Molecular FormulaC26H32F4N6O3
Molecular Weight552.57 g/mol
Exact Mass552.25
IUPAC Name3-(1-cyclopropyl-4-fluorobutyl)-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
SMILESCCN(C(=O)NC(CCCF)C1CC1)[C@@H](c1cc(-c2cn3cc(C)nc3c(OC)n2)c(OC)cn1)C(F)(F)F
InChIInChI=1S/C26H32F4N6O3/c1-5-36(25(37)34-18(7-6-10-27)16-8-9-16)22(26(28,29)30)19-11-17(21(38-3)12-31-19)20-14-35-13-15(2)32-23(35)24(33-20)39-4/h11-14,16,18,22H,5-10H2,1-4H3,(H,34,37)/t18?,22-/m0/s1
InChIKeyUSXAMOLUCIDOIX-YSYXNDDBSA-N
XLogP5.28
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.57
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(1-cyclopropyl-4-fluorobutyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropyl-4-fluorobutyl)-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?
The IUPAC name of 3-(1-cyclopropyl-4-fluorobutyl)-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 171401107) is 3-(1-cyclopropyl-4-fluorobutyl)-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.
What is the SMILES notation for 3-(1-cyclopropyl-4-fluorobutyl)-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?
The canonical SMILES for 3-(1-cyclopropyl-4-fluorobutyl)-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 is CCN(C(=O)NC(CCCF)C1CC1)[C@@H](c1cc(-c2cn3cc(C)nc3c(OC)n2)c(OC)cn1)C(F)(F)F.
What is the InChIKey of 3-(1-cyclopropyl-4-fluorobutyl)-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?
The InChIKey is USXAMOLUCIDOIX-YSYXNDDBSA-N. The full InChI is InChI=1S/C26H32F4N6O3/c1-5-36(25(37)34-18(7-6-10-27)16-8-9-16)22(26(28,29)30)19-11-17(21(38-3)12-31-19)20-14-35-13-15(2)32-23(35)24(33-20)39-4/h11-14,16,18,22H,5-10H2,1-4H3,(H,34,37)/t18?,22-/m0/s1.
What are the key properties of 3-(1-cyclopropyl-4-fluorobutyl)-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?
3-(1-cyclopropyl-4-fluorobutyl)-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 has a molecular weight of 552.57 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropyl-4-fluorobutyl)-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 is sourced from PubChem (CID 171401107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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