[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone

C32H36FN7O3 — CID 150866096

IUPAC[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone
SMILESCN[C@@H]1CCN(C(=O)C2CCN(C(=O)c3ccc(Nc4nccn5c(-c6ccc(OC)c(F)c6)cnc45)cc3C)CC2)C1
InChIInChI=1S/C32H36FN7O3/c1-20-16-23(37-29-30-36-18-27(40(30)15-11-35-29)22-4-7-28(43-3)26(33)17-22)5-6-25(20)32(42)38-12-8-21(9-13-38)31(41)39-14-10-24(19-39)34-2/h4-7,11,15-18,21,24,34H,8-10,12-14,19H2,1-3H3,(H,35,37)/t24-/m1/s1
InChIKeyKTBSKEPNFQHCFK-XMMPIXPASA-N
MW585.68 g/mol
LogP4.27
Rot. Bonds7

About [1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone

[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone (PubChem CID 150866096) has the molecular formula C32H36FN7O3 and a molecular weight of 585.68 g/mol. Its IUPAC name is [1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone
PubChem CID150866096
Molecular FormulaC32H36FN7O3
Molecular Weight585.68 g/mol
Exact Mass585.29
IUPAC Name[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone
SMILESCN[C@@H]1CCN(C(=O)C2CCN(C(=O)c3ccc(Nc4nccn5c(-c6ccc(OC)c(F)c6)cnc45)cc3C)CC2)C1
InChIInChI=1S/C32H36FN7O3/c1-20-16-23(37-29-30-36-18-27(40(30)15-11-35-29)22-4-7-28(43-3)26(33)17-22)5-6-25(20)32(42)38-12-8-21(9-13-38)31(41)39-14-10-24(19-39)34-2/h4-7,11,15-18,21,24,34H,8-10,12-14,19H2,1-3H3,(H,35,37)/t24-/m1/s1
InChIKeyKTBSKEPNFQHCFK-XMMPIXPASA-N
XLogP4.27
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.68
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone (CID 150866096) is [1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone is CN[C@@H]1CCN(C(=O)C2CCN(C(=O)c3ccc(Nc4nccn5c(-c6ccc(OC)c(F)c6)cnc45)cc3C)CC2)C1.
What is the InChIKey of [1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone?
The InChIKey is KTBSKEPNFQHCFK-XMMPIXPASA-N. The full InChI is InChI=1S/C32H36FN7O3/c1-20-16-23(37-29-30-36-18-27(40(30)15-11-35-29)22-4-7-28(43-3)26(33)17-22)5-6-25(20)32(42)38-12-8-21(9-13-38)31(41)39-14-10-24(19-39)34-2/h4-7,11,15-18,21,24,34H,8-10,12-14,19H2,1-3H3,(H,35,37)/t24-/m1/s1.
What are the key properties of [1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone?
[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone has a molecular weight of 585.68 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 150866096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).