[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]-(4,4-difluoropiperidin-1-yl)methanone

C29H30ClF3N6O2 — CID 134600976

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]-(4,4-difluoropiperidin-1-yl)methanone
SMILESCc1nc([C@@H](C)c2cc(Cl)c(F)c(-c3ccc(C(=O)N4CCC(F)(F)CC4)nc3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C29H30ClF3N6O2/c1-15(2)41-25-19(16(3)27-37-17(4)24-26(34)35-9-12-39(24)27)13-20(30)23(31)22(25)18-5-6-21(36-14-18)28(40)38-10-7-29(32,33)8-11-38/h5-6,9,12-16H,7-8,10-11H2,1-4H3,(H2,34,35)/t16-/m0/s1
InChIKeyLUDHLIWBOWMQPZ-INIZCTEOSA-N
MW587.05 g/mol
LogP6.28
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]-(4,4-difluoropiperidin-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]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 134600976) has the molecular formula C29H30ClF3N6O2 and a molecular weight of 587.05 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]-(4,4-difluoropiperidin-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]-(4,4-difluoropiperidin-1-yl)methanone
PubChem CID134600976
Molecular FormulaC29H30ClF3N6O2
Molecular Weight587.05 g/mol
Exact Mass586.21
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]-(4,4-difluoropiperidin-1-yl)methanone
SMILESCc1nc([C@@H](C)c2cc(Cl)c(F)c(-c3ccc(C(=O)N4CCC(F)(F)CC4)nc3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C29H30ClF3N6O2/c1-15(2)41-25-19(16(3)27-37-17(4)24-26(34)35-9-12-39(24)27)13-20(30)23(31)22(25)18-5-6-21(36-14-18)28(40)38-10-7-29(32,33)8-11-38/h5-6,9,12-16H,7-8,10-11H2,1-4H3,(H2,34,35)/t16-/m0/s1
InChIKeyLUDHLIWBOWMQPZ-INIZCTEOSA-N
XLogP6.28
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.05
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [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]-(4,4-difluoropiperidin-1-yl)methanone with MolForge

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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]-(4,4-difluoropiperidin-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]-(4,4-difluoropiperidin-1-yl)methanone (CID 134600976) 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]-(4,4-difluoropiperidin-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]-(4,4-difluoropiperidin-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]-(4,4-difluoropiperidin-1-yl)methanone is Cc1nc([C@@H](C)c2cc(Cl)c(F)c(-c3ccc(C(=O)N4CCC(F)(F)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]-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is LUDHLIWBOWMQPZ-INIZCTEOSA-N. The full InChI is InChI=1S/C29H30ClF3N6O2/c1-15(2)41-25-19(16(3)27-37-17(4)24-26(34)35-9-12-39(24)27)13-20(30)23(31)22(25)18-5-6-21(36-14-18)28(40)38-10-7-29(32,33)8-11-38/h5-6,9,12-16H,7-8,10-11H2,1-4H3,(H2,34,35)/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]-(4,4-difluoropiperidin-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]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 587.05 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 134600976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).