5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-2-carboxamide

C28H30ClFN6O3 — CID 134600820

IUPAC5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-2-carboxamide
SMILESCc1nc([C@@H](C)c2cc(Cl)c(F)c(-c3ccc(C(=O)NC4(CO)CC4)nc3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C28H30ClFN6O3/c1-14(2)39-24-18(15(3)26-34-16(4)23-25(31)32-9-10-36(23)26)11-19(29)22(30)21(24)17-5-6-20(33-12-17)27(38)35-28(13-37)7-8-28/h5-6,9-12,14-15,37H,7-8,13H2,1-4H3,(H2,31,32)(H,35,38)/t15-/m0/s1
InChIKeyMXVVBRYQULFNGT-HNNXBMFYSA-N
MW553.04 g/mol
LogP4.67
Rot. Bonds8

About 5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-2-carboxamide

5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-2-carboxamide (PubChem CID 134600820) has the molecular formula C28H30ClFN6O3 and a molecular weight of 553.04 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]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-2-carboxamide
PubChem CID134600820
Molecular FormulaC28H30ClFN6O3
Molecular Weight553.04 g/mol
Exact Mass552.21
IUPAC Name5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-2-carboxamide
SMILESCc1nc([C@@H](C)c2cc(Cl)c(F)c(-c3ccc(C(=O)NC4(CO)CC4)nc3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C28H30ClFN6O3/c1-14(2)39-24-18(15(3)26-34-16(4)23-25(31)32-9-10-36(23)26)11-19(29)22(30)21(24)17-5-6-20(33-12-17)27(38)35-28(13-37)7-8-28/h5-6,9-12,14-15,37H,7-8,13H2,1-4H3,(H2,31,32)(H,35,38)/t15-/m0/s1
InChIKeyMXVVBRYQULFNGT-HNNXBMFYSA-N
XLogP4.67
TPSA127.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.04
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-2-carboxamide 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]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-2-carboxamide?
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]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-2-carboxamide (CID 134600820) is 5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-2-carboxamide.
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]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-2-carboxamide?
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]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-2-carboxamide is Cc1nc([C@@H](C)c2cc(Cl)c(F)c(-c3ccc(C(=O)NC4(CO)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]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-2-carboxamide?
The InChIKey is MXVVBRYQULFNGT-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H30ClFN6O3/c1-14(2)39-24-18(15(3)26-34-16(4)23-25(31)32-9-10-36(23)26)11-19(29)22(30)21(24)17-5-6-20(33-12-17)27(38)35-28(13-37)7-8-28/h5-6,9-12,14-15,37H,7-8,13H2,1-4H3,(H2,31,32)(H,35,38)/t15-/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]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-2-carboxamide?
5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-2-carboxamide has a molecular weight of 553.04 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 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]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-2-carboxamide is sourced from PubChem (CID 134600820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).