N-[4-[[3-[2,3-difluoro-4-(2-methyltriazol-4-yl)oxyphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-N-[[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methyl]carbamate

C37H42F2N10O4 — CID 169081364

IUPACN-[4-[[3-[2,3-difluoro-4-(2-methyltriazol-4-yl)oxyphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-N-[[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methyl]carbamate
SMILESCCc1cc(Nc2nccn3c(-c4ccc(Oc5cnn(C)n5)c(F)c4F)cnc23)ccc1C(=O)N(CC1CC[N+](C)(CC2CCNC2)CC1)C(=O)[O-]
InChIInChI=1S/C37H42F2N10O4/c1-4-25-17-26(5-6-27(25)36(50)48(37(51)52)21-23-10-15-49(3,16-11-23)22-24-9-12-40-18-24)44-34-35-42-19-29(47(35)14-13-41-34)28-7-8-30(33(39)32(28)38)53-31-20-43-46(2)45-31/h5-8,13-14,17,19-20,23-24,40H,4,9-12,15-16,18,21-22H2,1-3H3,(H-,41,44,50,51,52)
InChIKeyJRWHPRSEIOQBCL-UHFFFAOYSA-N
MW728.81 g/mol
LogP4.15
Rot. Bonds11

About N-[4-[[3-[2,3-difluoro-4-(2-methyltriazol-4-yl)oxyphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-N-[[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methyl]carbamate

N-[4-[[3-[2,3-difluoro-4-(2-methyltriazol-4-yl)oxyphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-N-[[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methyl]carbamate (PubChem CID 169081364) has the molecular formula C37H42F2N10O4 and a molecular weight of 728.81 g/mol. Its IUPAC name is N-[4-[[3-[2,3-difluoro-4-(2-methyltriazol-4-yl)oxyphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-N-[[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methyl]carbamate.

Molecular Properties

Compound NameN-[4-[[3-[2,3-difluoro-4-(2-methyltriazol-4-yl)oxyphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-N-[[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methyl]carbamate
PubChem CID169081364
Molecular FormulaC37H42F2N10O4
Molecular Weight728.81 g/mol
Exact Mass728.34
IUPAC NameN-[4-[[3-[2,3-difluoro-4-(2-methyltriazol-4-yl)oxyphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-N-[[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methyl]carbamate
SMILESCCc1cc(Nc2nccn3c(-c4ccc(Oc5cnn(C)n5)c(F)c4F)cnc23)ccc1C(=O)N(CC1CC[N+](C)(CC2CCNC2)CC1)C(=O)[O-]
InChIInChI=1S/C37H42F2N10O4/c1-4-25-17-26(5-6-27(25)36(50)48(37(51)52)21-23-10-15-49(3,16-11-23)22-24-9-12-40-18-24)44-34-35-42-19-29(47(35)14-13-41-34)28-7-8-30(33(39)32(28)38)53-31-20-43-46(2)45-31/h5-8,13-14,17,19-20,23-24,40H,4,9-12,15-16,18,21-22H2,1-3H3,(H-,41,44,50,51,52)
InChIKeyJRWHPRSEIOQBCL-UHFFFAOYSA-N
XLogP4.15
TPSA154.63 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.81
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-[4-[[3-[2,3-difluoro-4-(2-methyltriazol-4-yl)oxyphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-N-[[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[2,3-difluoro-4-(2-methyltriazol-4-yl)oxyphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-N-[[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methyl]carbamate?
The IUPAC name of N-[4-[[3-[2,3-difluoro-4-(2-methyltriazol-4-yl)oxyphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-N-[[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methyl]carbamate (CID 169081364) is N-[4-[[3-[2,3-difluoro-4-(2-methyltriazol-4-yl)oxyphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-N-[[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methyl]carbamate.
What is the SMILES notation for N-[4-[[3-[2,3-difluoro-4-(2-methyltriazol-4-yl)oxyphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-N-[[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methyl]carbamate?
The canonical SMILES for N-[4-[[3-[2,3-difluoro-4-(2-methyltriazol-4-yl)oxyphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-N-[[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methyl]carbamate is CCc1cc(Nc2nccn3c(-c4ccc(Oc5cnn(C)n5)c(F)c4F)cnc23)ccc1C(=O)N(CC1CC[N+](C)(CC2CCNC2)CC1)C(=O)[O-].
What is the InChIKey of N-[4-[[3-[2,3-difluoro-4-(2-methyltriazol-4-yl)oxyphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-N-[[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methyl]carbamate?
The InChIKey is JRWHPRSEIOQBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F2N10O4/c1-4-25-17-26(5-6-27(25)36(50)48(37(51)52)21-23-10-15-49(3,16-11-23)22-24-9-12-40-18-24)44-34-35-42-19-29(47(35)14-13-41-34)28-7-8-30(33(39)32(28)38)53-31-20-43-46(2)45-31/h5-8,13-14,17,19-20,23-24,40H,4,9-12,15-16,18,21-22H2,1-3H3,(H-,41,44,50,51,52).
What are the key properties of N-[4-[[3-[2,3-difluoro-4-(2-methyltriazol-4-yl)oxyphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-N-[[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methyl]carbamate?
N-[4-[[3-[2,3-difluoro-4-(2-methyltriazol-4-yl)oxyphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-N-[[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methyl]carbamate has a molecular weight of 728.81 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[2,3-difluoro-4-(2-methyltriazol-4-yl)oxyphenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-N-[[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methyl]carbamate is sourced from PubChem (CID 169081364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).