5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(oxan-4-ylmethyl)-6-propan-2-yloxybenzamide

C25H31ClFN5O3 — CID 137549664

IUPAC5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(oxan-4-ylmethyl)-6-propan-2-yloxybenzamide
SMILESCC1=C2C(=NC=CN2C(=N1)[C@@H](C)C3=CC(=C(C(=C3OC(C)C)C(=O)NCC4CCOCC4)F)Cl)N
InChIInChI=1S/C25H31ClFN5O3/c1-13(2)35-22-17(14(3)24-31-15(4)21-23(28)29-7-8-32(21)24)11-18(26)20(27)19(22)25(33)30-12-16-5-9-34-10-6-16/h7-8,11,13-14,16H,5-6,9-10,12H2,1-4H3,(H2,28,29)(H,30,33)/t14-/m0/s1
InChIKeyVOZOUDAWYGLYGV-AWEZNQCLSA-N
MW504.00 g/mol
LogP4.50
Rot. Bonds7

About 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(oxan-4-ylmethyl)-6-propan-2-yloxybenzamide

5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(oxan-4-ylmethyl)-6-propan-2-yloxybenzamide (PubChem CID 137549664) has the molecular formula C25H31ClFN5O3 and a molecular weight of 504.00 g/mol. Its IUPAC name is 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(oxan-4-ylmethyl)-6-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(oxan-4-ylmethyl)-6-propan-2-yloxybenzamide
PubChem CID137549664
Molecular FormulaC25H31ClFN5O3
Molecular Weight504.00 g/mol
Exact Mass503.21
IUPAC Name5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(oxan-4-ylmethyl)-6-propan-2-yloxybenzamide
SMILESCC1=C2C(=NC=CN2C(=N1)[C@@H](C)C3=CC(=C(C(=C3OC(C)C)C(=O)NCC4CCOCC4)F)Cl)N
InChIInChI=1S/C25H31ClFN5O3/c1-13(2)35-22-17(14(3)24-31-15(4)21-23(28)29-7-8-32(21)24)11-18(26)20(27)19(22)25(33)30-12-16-5-9-34-10-6-16/h7-8,11,13-14,16H,5-6,9-10,12H2,1-4H3,(H2,28,29)(H,30,33)/t14-/m0/s1
InChIKeyVOZOUDAWYGLYGV-AWEZNQCLSA-N
XLogP4.50
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity715

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.00
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(oxan-4-ylmethyl)-6-propan-2-yloxybenzamide with MolForge

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Related Compounds

2-ethoxy-N-(3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl)benzamide
CID 7080312
US11130767, Example 2
CID 118574254
US11130767, Example 2B
CID 118574286
US11130767, Example 2A
CID 118574334
US11130767, Example 2C
CID 118574341
US11130767, Example 2D
CID 118574346
US10183940, Example 61
CID 121339301
US10183940, Example 52
CID 121339609
US10183940, Example 50
CID 121339663
US10759794, Example 21
CID 129225877
US11091495, Example 31
CID 155788180
N-(2-aminoethyl)-4-[7-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]-2-[[2-(trifluoromethyl)phenyl]methoxy]benzamide
CID 137658783

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(oxan-4-ylmethyl)-6-propan-2-yloxybenzamide?
The IUPAC name of 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(oxan-4-ylmethyl)-6-propan-2-yloxybenzamide (CID 137549664) is 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(oxan-4-ylmethyl)-6-propan-2-yloxybenzamide.
What is the SMILES notation for 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(oxan-4-ylmethyl)-6-propan-2-yloxybenzamide?
The canonical SMILES for 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(oxan-4-ylmethyl)-6-propan-2-yloxybenzamide is CC1=C2C(=NC=CN2C(=N1)[C@@H](C)C3=CC(=C(C(=C3OC(C)C)C(=O)NCC4CCOCC4)F)Cl)N.
What is the InChIKey of 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(oxan-4-ylmethyl)-6-propan-2-yloxybenzamide?
The InChIKey is VOZOUDAWYGLYGV-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H31ClFN5O3/c1-13(2)35-22-17(14(3)24-31-15(4)21-23(28)29-7-8-32(21)24)11-18(26)20(27)19(22)25(33)30-12-16-5-9-34-10-6-16/h7-8,11,13-14,16H,5-6,9-10,12H2,1-4H3,(H2,28,29)(H,30,33)/t14-/m0/s1.
What are the key properties of 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(oxan-4-ylmethyl)-6-propan-2-yloxybenzamide?
5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(oxan-4-ylmethyl)-6-propan-2-yloxybenzamide has a molecular weight of 504.00 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(oxan-4-ylmethyl)-6-propan-2-yloxybenzamide is sourced from PubChem (CID 137549664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).