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

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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Related Compounds

US10093664, Example 3
CID 134590089
1-[(1R)-1-[3-(3-chloro-8-methoxyimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea
CID 164536360
1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
CID 164536645
(7R,11S)-8-ethyl-3-methoxy-7,11-dimethylspiro[17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaene-15,4'-oxane]-9-one
CID 168293167
1-(2-Methoxy-5-(trifluoromethyl)phenyl)-3-(3-(8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)urea
CID 11591872
N-(2-(6-Methoxy-2-phenylimidazo[1,2-a]pyridin-3-yl)ethyl)acetamide
CID 11702296
6-(6-methoxyimidazo[1,2-a]pyridin-3-yl)-N-piperidin-4-ylpyridin-2-amine
CID 25169380
N-(azetidin-3-yl)-6-(6-methoxyimidazo[1,2-a]pyridin-3-yl)pyridin-2-amine
CID 44449126
1-[4-[4-[[4-Imidazo[1,2-a]pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 56683651
N-[6-(6-amino-5-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-2-yl]acetamide
CID 59251709
N-[6-[6-amino-5-(2-methoxyethoxy)-3-pyridinyl]imidazo[1,2-a]pyridin-2-yl]acetamide
CID 59251723
N-[6-(6-amino-5-ethoxy-3-pyridinyl)imidazo[1,2-a]pyridin-2-yl]acetamide
CID 59251796

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).