1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)piperidine-4-carboxamide

C34H37F2N9O3 — CID 154959114

IUPAC1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)piperidine-4-carboxamide
SMILESCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)cc4)cnc23)ccc1C(=O)N1CCC(C(=O)NC23CN4CN(CN(C4)C2)C3)CC1
InChIInChI=1S/C34H37F2N9O3/c1-22-14-25(39-29-30-38-15-28(45(30)13-10-37-29)23-2-5-26(6-3-23)48-33(35)36)4-7-27(22)32(47)44-11-8-24(9-12-44)31(46)40-34-16-41-19-42(17-34)21-43(18-34)20-41/h2-7,10,13-15,24,33H,8-9,11-12,16-21H2,1H3,(H,37,39)(H,40,46)
InChIKeyYPHGDSLVDHZUAQ-UHFFFAOYSA-N
MW657.73 g/mol
LogP3.58
Rot. Bonds8

About 1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)piperidine-4-carboxamide

1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)piperidine-4-carboxamide (PubChem CID 154959114) has the molecular formula C34H37F2N9O3 and a molecular weight of 657.73 g/mol. Its IUPAC name is 1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)piperidine-4-carboxamide
PubChem CID154959114
Molecular FormulaC34H37F2N9O3
Molecular Weight657.73 g/mol
Exact Mass657.30
IUPAC Name1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)piperidine-4-carboxamide
SMILESCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)cc4)cnc23)ccc1C(=O)N1CCC(C(=O)NC23CN4CN(CN(C4)C2)C3)CC1
InChIInChI=1S/C34H37F2N9O3/c1-22-14-25(39-29-30-38-15-28(45(30)13-10-37-29)23-2-5-26(6-3-23)48-33(35)36)4-7-27(22)32(47)44-11-8-24(9-12-44)31(46)40-34-16-41-19-42(17-34)21-43(18-34)20-41/h2-7,10,13-15,24,33H,8-9,11-12,16-21H2,1H3,(H,37,39)(H,40,46)
InChIKeyYPHGDSLVDHZUAQ-UHFFFAOYSA-N
XLogP3.58
TPSA110.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.73
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)piperidine-4-carboxamide (CID 154959114) is 1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)piperidine-4-carboxamide is Cc1cc(Nc2nccn3c(-c4ccc(OC(F)F)cc4)cnc23)ccc1C(=O)N1CCC(C(=O)NC23CN4CN(CN(C4)C2)C3)CC1.
What is the InChIKey of 1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)piperidine-4-carboxamide?
The InChIKey is YPHGDSLVDHZUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F2N9O3/c1-22-14-25(39-29-30-38-15-28(45(30)13-10-37-29)23-2-5-26(6-3-23)48-33(35)36)4-7-27(22)32(47)44-11-8-24(9-12-44)31(46)40-34-16-41-19-42(17-34)21-43(18-34)20-41/h2-7,10,13-15,24,33H,8-9,11-12,16-21H2,1H3,(H,37,39)(H,40,46).
What are the key properties of 1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)piperidine-4-carboxamide?
1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)piperidine-4-carboxamide has a molecular weight of 657.73 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)piperidine-4-carboxamide is sourced from PubChem (CID 154959114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).