N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

C27H27F3N10O2 — CID 157025335

IUPACN-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
SMILESCCc1cc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)ccc1C(=O)NCC(=O)NCC1CNC1
InChIInChI=1S/C27H27F3N10O2/c1-2-17-9-18(3-4-19(17)26(42)36-14-22(41)34-12-16-10-32-11-16)37-24-25-35-13-21(40(25)8-6-33-24)20-15-39(7-5-31)38-23(20)27(28,29)30/h3-4,6,8-9,13,15-16,32H,2,7,10-12,14H2,1H3,(H,33,37)(H,34,41)(H,36,42)
InChIKeyBURCUOZUHMAAGN-UHFFFAOYSA-N
MW580.58 g/mol
LogP2.51
Rot. Bonds10

About N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (PubChem CID 157025335) has the molecular formula C27H27F3N10O2 and a molecular weight of 580.58 g/mol. Its IUPAC name is N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

Molecular Properties

Compound NameN-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
PubChem CID157025335
Molecular FormulaC27H27F3N10O2
Molecular Weight580.58 g/mol
Exact Mass580.23
IUPAC NameN-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
SMILESCCc1cc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)ccc1C(=O)NCC(=O)NCC1CNC1
InChIInChI=1S/C27H27F3N10O2/c1-2-17-9-18(3-4-19(17)26(42)36-14-22(41)34-12-16-10-32-11-16)37-24-25-35-13-21(40(25)8-6-33-24)20-15-39(7-5-31)38-23(20)27(28,29)30/h3-4,6,8-9,13,15-16,32H,2,7,10-12,14H2,1H3,(H,33,37)(H,34,41)(H,36,42)
InChIKeyBURCUOZUHMAAGN-UHFFFAOYSA-N
XLogP2.51
TPSA154.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.58
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?
The IUPAC name of N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (CID 157025335) is N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.
What is the SMILES notation for N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?
The canonical SMILES for N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is CCc1cc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)ccc1C(=O)NCC(=O)NCC1CNC1.
What is the InChIKey of N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?
The InChIKey is BURCUOZUHMAAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N10O2/c1-2-17-9-18(3-4-19(17)26(42)36-14-22(41)34-12-16-10-32-11-16)37-24-25-35-13-21(40(25)8-6-33-24)20-15-39(7-5-31)38-23(20)27(28,29)30/h3-4,6,8-9,13,15-16,32H,2,7,10-12,14H2,1H3,(H,33,37)(H,34,41)(H,36,42).
What are the key properties of N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?
N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide has a molecular weight of 580.58 g/mol, XLogP of 2.51, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is sourced from PubChem (CID 157025335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).