1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-methyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidine-4-carboxamide

C34H40F2N6O8 — CID 154943658

IUPAC1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-methyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidine-4-carboxamide
SMILESCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)cc4)cnc23)ccc1C(=O)N1CCC(C(=O)N(C)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)CC1
InChIInChI=1S/C34H40F2N6O8/c1-19-15-22(39-30-31-38-16-25(42(31)14-11-37-30)20-3-6-23(7-4-20)50-34(35)36)5-8-24(19)33(49)41-12-9-21(10-13-41)32(48)40(2)17-26(44)28(46)29(47)27(45)18-43/h3-8,11,14-16,21,26-29,34,43-47H,9-10,12-13,17-18H2,1-2H3,(H,37,39)/t26-,27+,28+,29-/m0/s1
InChIKeyOSAZJMMZVHNSBQ-AUAHOFGGSA-N
MW698.72 g/mol
LogP1.80
Rot. Bonds13

About 1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-methyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidine-4-carboxamide

1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-methyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidine-4-carboxamide (PubChem CID 154943658) has the molecular formula C34H40F2N6O8 and a molecular weight of 698.72 g/mol. Its IUPAC name is 1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-methyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-methyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidine-4-carboxamide
PubChem CID154943658
Molecular FormulaC34H40F2N6O8
Molecular Weight698.72 g/mol
Exact Mass698.29
IUPAC Name1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-methyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidine-4-carboxamide
SMILESCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)cc4)cnc23)ccc1C(=O)N1CCC(C(=O)N(C)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)CC1
InChIInChI=1S/C34H40F2N6O8/c1-19-15-22(39-30-31-38-16-25(42(31)14-11-37-30)20-3-6-23(7-4-20)50-34(35)36)5-8-24(19)33(49)41-12-9-21(10-13-41)32(48)40(2)17-26(44)28(46)29(47)27(45)18-43/h3-8,11,14-16,21,26-29,34,43-47H,9-10,12-13,17-18H2,1-2H3,(H,37,39)/t26-,27+,28+,29-/m0/s1
InChIKeyOSAZJMMZVHNSBQ-AUAHOFGGSA-N
XLogP1.80
TPSA193.22 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.72
LogP ≤ 51.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-methyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidine-4-carboxamide with MolForge

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Related Compounds

[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-(methylamino)piperidin-1-yl]methanone
CID 150787408
2-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 151893338
4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]benzoic acid
CID 150447252
2-amino-1-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-3-methylbutan-1-one
CID 154943521
[2-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-2-oxoethyl]-dimethylazanium
CID 162384657
3-amino-4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-4-oxobutanamide
CID 154943540
[1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-3-hydroxypiperidin-4-yl]-piperazin-1-ylmethanone
CID 154943479
[(4S)-4-amino-5-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-5-oxopentyl]urea
CID 154943461
[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone
CID 154943656
tert-butyl N-[[1-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methyl]carbamate
CID 150914196
3-[[1-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methylamino]propanenitrile
CID 154943418
4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-[2-(4-hydroxypiperidin-1-yl)ethoxy]ethyl]-2-methylbenzamide
CID 154943771

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-methyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-methyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidine-4-carboxamide (CID 154943658) is 1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-methyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]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-methyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-methyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidine-4-carboxamide is Cc1cc(Nc2nccn3c(-c4ccc(OC(F)F)cc4)cnc23)ccc1C(=O)N1CCC(C(=O)N(C)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)CC1.
What is the InChIKey of 1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-methyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidine-4-carboxamide?
The InChIKey is OSAZJMMZVHNSBQ-AUAHOFGGSA-N. The full InChI is InChI=1S/C34H40F2N6O8/c1-19-15-22(39-30-31-38-16-25(42(31)14-11-37-30)20-3-6-23(7-4-20)50-34(35)36)5-8-24(19)33(49)41-12-9-21(10-13-41)32(48)40(2)17-26(44)28(46)29(47)27(45)18-43/h3-8,11,14-16,21,26-29,34,43-47H,9-10,12-13,17-18H2,1-2H3,(H,37,39)/t26-,27+,28+,29-/m0/s1.
What are the key properties of 1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-methyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidine-4-carboxamide?
1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-methyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidine-4-carboxamide has a molecular weight of 698.72 g/mol, XLogP of 1.80, 13 rotatable bonds, 6 hydrogen bond donors, and 12 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-methyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidine-4-carboxamide is sourced from PubChem (CID 154943658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).