[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone

C29H32ClFN6O3 — CID 134600641

IUPAC[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCc1nc([C@@H](C)c2cc(Cl)c(F)c(-c3ccc(C(=O)N4CCC(O)CC4)nc3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C29H32ClFN6O3/c1-15(2)40-26-20(16(3)28-35-17(4)25-27(32)33-9-12-37(25)28)13-21(30)24(31)23(26)18-5-6-22(34-14-18)29(39)36-10-7-19(38)8-11-36/h5-6,9,12-16,19,38H,7-8,10-11H2,1-4H3,(H2,32,33)/t16-/m0/s1
InChIKeyIAPLWYTZOCTGEC-INIZCTEOSA-N
MW567.07 g/mol
LogP5.01
Rot. Bonds6

About [5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone

[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 134600641) has the molecular formula C29H32ClFN6O3 and a molecular weight of 567.07 g/mol. Its IUPAC name is [5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID134600641
Molecular FormulaC29H32ClFN6O3
Molecular Weight567.07 g/mol
Exact Mass566.22
IUPAC Name[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCc1nc([C@@H](C)c2cc(Cl)c(F)c(-c3ccc(C(=O)N4CCC(O)CC4)nc3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C29H32ClFN6O3/c1-15(2)40-26-20(16(3)28-35-17(4)25-27(32)33-9-12-37(25)28)13-21(30)24(31)23(26)18-5-6-22(34-14-18)29(39)36-10-7-19(38)8-11-36/h5-6,9,12-16,19,38H,7-8,10-11H2,1-4H3,(H2,32,33)/t16-/m0/s1
InChIKeyIAPLWYTZOCTGEC-INIZCTEOSA-N
XLogP5.01
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.07
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone (CID 134600641) is [5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone is Cc1nc([C@@H](C)c2cc(Cl)c(F)c(-c3ccc(C(=O)N4CCC(O)CC4)nc3)c2OC(C)C)n2ccnc(N)c12.
What is the InChIKey of [5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is IAPLWYTZOCTGEC-INIZCTEOSA-N. The full InChI is InChI=1S/C29H32ClFN6O3/c1-15(2)40-26-20(16(3)28-35-17(4)25-27(32)33-9-12-37(25)28)13-21(30)24(31)23(26)18-5-6-22(34-14-18)29(39)36-10-7-19(38)8-11-36/h5-6,9,12-16,19,38H,7-8,10-11H2,1-4H3,(H2,32,33)/t16-/m0/s1.
What are the key properties of [5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone?
[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 567.07 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 134600641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).