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

C45H52Cl2F2N10O5 — CID 138463215

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

5-[(1S)-1-[8-[[(3S,4R)-3-[[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzoyl]amino]-4-hydroxycyclopentyl]amino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-N-ethyl-2-fluoro-6-propan-2-yloxybenzamide (PubChem CID 138463215) has the molecular formula C45H52Cl2F2N10O5 and a molecular weight of 921.88 g/mol. Its IUPAC name is 5-[(1S)-1-[8-[[(3S,4R)-3-[[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzoyl]amino]-4-hydroxycyclopentyl]amino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-N-ethyl-2-fluoro-6-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 5-[(1S)-1-[8-[[(3S,4R)-3-[[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzoyl]amino]-4-hydroxycyclopentyl]amino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-N-ethyl-2-fluoro-6-propan-2-yloxybenzamide
• PubChem CID: 138463215
• Molecular Formula: C45H52Cl2F2N10O5
• Molecular Weight: 921.88 g/mol
• Exact Mass: 920.35
• IUPAC Name: 5-[(1S)-1-[8-[[(3S,4R)-3-[[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzoyl]amino]-4-hydroxycyclopentyl]amino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-N-ethyl-2-fluoro-6-propan-2-yloxybenzamide
• SMILES: CCNC(=O)c1c(F)c(Cl)cc([C@H](C)c2nc(C)c3c(NC4C[C@@H](O)[C@@H](NC(=O)c5c(F)c(Cl)cc([C@H](C)c6nc(C)c7c(N)nccn67)c5OC(C)C)C4)nccn23)c1OC(C)C
• InChI: InChI=1S/C45H52Cl2F2N10O5/c1-10-51-44(61)32-34(48)28(46)17-26(38(32)63-19(2)3)22(7)43-55-24(9)37-41(53-12-14-59(37)43)56-25-15-30(31(60)16-25)57-45(62)33-35(49)29(47)18-27(39(33)64-20(4)5)21(6)42-54-23(8)36-40(50)52-11-13-58(36)42/h11-14,17-22,25,30-31,60H,10,15-16H2,1-9H3,(H2,50,52)(H,51,61)(H,53,56)(H,57,62)/t21-,22-,25?,30-,31+/m0/s1
• InChIKey: KEQRNKCFIJFPIG-JIGFTLNASA-N
• XLogP: 7.92
• TPSA: 195.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.88
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[8-[[(3S,4R)-3-[[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzoyl]amino]-4-hydroxycyclopentyl]amino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-N-ethyl-2-fluoro-6-propan-2-yloxybenzamide?

The IUPAC name of 5-[(1S)-1-[8-[[(3S,4R)-3-[[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzoyl]amino]-4-hydroxycyclopentyl]amino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-N-ethyl-2-fluoro-6-propan-2-yloxybenzamide (CID 138463215) is 5-[(1S)-1-[8-[[(3S,4R)-3-[[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzoyl]amino]-4-hydroxycyclopentyl]amino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-N-ethyl-2-fluoro-6-propan-2-yloxybenzamide.

What is the SMILES notation for 5-[(1S)-1-[8-[[(3S,4R)-3-[[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzoyl]amino]-4-hydroxycyclopentyl]amino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-N-ethyl-2-fluoro-6-propan-2-yloxybenzamide?

The canonical SMILES for 5-[(1S)-1-[8-[[(3S,4R)-3-[[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzoyl]amino]-4-hydroxycyclopentyl]amino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-N-ethyl-2-fluoro-6-propan-2-yloxybenzamide is CCNC(=O)c1c(F)c(Cl)cc([C@H](C)c2nc(C)c3c(NC4C[C@@H](O)[C@@H](NC(=O)c5c(F)c(Cl)cc([C@H](C)c6nc(C)c7c(N)nccn67)c5OC(C)C)C4)nccn23)c1OC(C)C.

What is the InChIKey of 5-[(1S)-1-[8-[[(3S,4R)-3-[[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzoyl]amino]-4-hydroxycyclopentyl]amino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-N-ethyl-2-fluoro-6-propan-2-yloxybenzamide?

The InChIKey is KEQRNKCFIJFPIG-JIGFTLNASA-N. The full InChI is InChI=1S/C45H52Cl2F2N10O5/c1-10-51-44(61)32-34(48)28(46)17-26(38(32)63-19(2)3)22(7)43-55-24(9)37-41(53-12-14-59(37)43)56-25-15-30(31(60)16-25)57-45(62)33-35(49)29(47)18-27(39(33)64-20(4)5)21(6)42-54-23(8)36-40(50)52-11-13-58(36)42/h11-14,17-22,25,30-31,60H,10,15-16H2,1-9H3,(H2,50,52)(H,51,61)(H,53,56)(H,57,62)/t21-,22-,25?,30-,31+/m0/s1.

What are the key properties of 5-[(1S)-1-[8-[[(3S,4R)-3-[[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzoyl]amino]-4-hydroxycyclopentyl]amino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-N-ethyl-2-fluoro-6-propan-2-yloxybenzamide?

5-[(1S)-1-[8-[[(3S,4R)-3-[[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzoyl]amino]-4-hydroxycyclopentyl]amino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-N-ethyl-2-fluoro-6-propan-2-yloxybenzamide has a molecular weight of 921.88 g/mol, XLogP of 7.92, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-1-[8-[[(3S,4R)-3-[[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzoyl]amino]-4-hydroxycyclopentyl]amino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-N-ethyl-2-fluoro-6-propan-2-yloxybenzamide is sourced from PubChem (CID 138463215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).