[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone

C30H29F2N7O2 — CID 150211050

IUPAC[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)cc4)cnc23)ccc1C(=O)N1CCC(Cn2ccnc2)CC1
InChIInChI=1S/C30H29F2N7O2/c1-20-16-23(4-7-25(20)29(40)38-12-8-21(9-13-38)18-37-14-10-33-19-37)36-27-28-35-17-26(39(28)15-11-34-27)22-2-5-24(6-3-22)41-30(31)32/h2-7,10-11,14-17,19,21,30H,8-9,12-13,18H2,1H3,(H,34,36)
InChIKeyFRMMWXKMGZYROP-UHFFFAOYSA-N
MW557.61 g/mol
LogP5.80
Rot. Bonds8

About [4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone

[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 150211050) has the molecular formula C30H29F2N7O2 and a molecular weight of 557.61 g/mol. Its IUPAC name is [4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID150211050
Molecular FormulaC30H29F2N7O2
Molecular Weight557.61 g/mol
Exact Mass557.24
IUPAC Name[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)cc4)cnc23)ccc1C(=O)N1CCC(Cn2ccnc2)CC1
InChIInChI=1S/C30H29F2N7O2/c1-20-16-23(4-7-25(20)29(40)38-12-8-21(9-13-38)18-37-14-10-33-19-37)36-27-28-35-17-26(39(28)15-11-34-27)22-2-5-24(6-3-22)41-30(31)32/h2-7,10-11,14-17,19,21,30H,8-9,12-13,18H2,1H3,(H,34,36)
InChIKeyFRMMWXKMGZYROP-UHFFFAOYSA-N
XLogP5.80
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.61
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of [4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone (CID 150211050) is [4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone is Cc1cc(Nc2nccn3c(-c4ccc(OC(F)F)cc4)cnc23)ccc1C(=O)N1CCC(Cn2ccnc2)CC1.
What is the InChIKey of [4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is FRMMWXKMGZYROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N7O2/c1-20-16-23(4-7-25(20)29(40)38-12-8-21(9-13-38)18-37-14-10-33-19-37)36-27-28-35-17-26(39(28)15-11-34-27)22-2-5-24(6-3-22)41-30(31)32/h2-7,10-11,14-17,19,21,30H,8-9,12-13,18H2,1H3,(H,34,36).
What are the key properties of [4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone?
[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 557.61 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 150211050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).