tert-butyl 8-[6-[(4,4-difluorocyclohexyl)-[(2,4-dimethoxyphenyl)methyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C34H43F2N5O5 — CID 170948125

IUPACtert-butyl 8-[6-[(4,4-difluorocyclohexyl)-[(2,4-dimethoxyphenyl)methyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCOc1ccc(CN(C(=O)c2ccc3nc(N4C5CCC4CN(C(=O)OC(C)(C)C)C5)cn3c2)C2CCC(F)(F)CC2)c(OC)c1
InChIInChI=1S/C34H43F2N5O5/c1-33(2,3)46-32(43)39-19-25-8-9-26(20-39)41(25)30-21-38-17-23(7-11-29(38)37-30)31(42)40(24-12-14-34(35,36)15-13-24)18-22-6-10-27(44-4)16-28(22)45-5/h6-7,10-11,16-17,21,24-26H,8-9,12-15,18-20H2,1-5H3
InChIKeyBSHBTTFSZDNOAY-UHFFFAOYSA-N
MW639.74 g/mol
LogP6.16
Rot. Bonds7

About tert-butyl 8-[6-[(4,4-difluorocyclohexyl)-[(2,4-dimethoxyphenyl)methyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-[6-[(4,4-difluorocyclohexyl)-[(2,4-dimethoxyphenyl)methyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 170948125) has the molecular formula C34H43F2N5O5 and a molecular weight of 639.74 g/mol. Its IUPAC name is tert-butyl 8-[6-[(4,4-difluorocyclohexyl)-[(2,4-dimethoxyphenyl)methyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[6-[(4,4-difluorocyclohexyl)-[(2,4-dimethoxyphenyl)methyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID170948125
Molecular FormulaC34H43F2N5O5
Molecular Weight639.74 g/mol
Exact Mass639.32
IUPAC Nametert-butyl 8-[6-[(4,4-difluorocyclohexyl)-[(2,4-dimethoxyphenyl)methyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCOc1ccc(CN(C(=O)c2ccc3nc(N4C5CCC4CN(C(=O)OC(C)(C)C)C5)cn3c2)C2CCC(F)(F)CC2)c(OC)c1
InChIInChI=1S/C34H43F2N5O5/c1-33(2,3)46-32(43)39-19-25-8-9-26(20-39)41(25)30-21-38-17-23(7-11-29(38)37-30)31(42)40(24-12-14-34(35,36)15-13-24)18-22-6-10-27(44-4)16-28(22)45-5/h6-7,10-11,16-17,21,24-26H,8-9,12-15,18-20H2,1-5H3
InChIKeyBSHBTTFSZDNOAY-UHFFFAOYSA-N
XLogP6.16
TPSA88.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.74
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[6-[(4,4-difluorocyclohexyl)-[(2,4-dimethoxyphenyl)methyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl 8-[6-[(4,4-difluorocyclohexyl)-[(2,4-dimethoxyphenyl)methyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 170948125) is tert-butyl 8-[6-[(4,4-difluorocyclohexyl)-[(2,4-dimethoxyphenyl)methyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-[6-[(4,4-difluorocyclohexyl)-[(2,4-dimethoxyphenyl)methyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl 8-[6-[(4,4-difluorocyclohexyl)-[(2,4-dimethoxyphenyl)methyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is COc1ccc(CN(C(=O)c2ccc3nc(N4C5CCC4CN(C(=O)OC(C)(C)C)C5)cn3c2)C2CCC(F)(F)CC2)c(OC)c1.
What is the InChIKey of tert-butyl 8-[6-[(4,4-difluorocyclohexyl)-[(2,4-dimethoxyphenyl)methyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is BSHBTTFSZDNOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F2N5O5/c1-33(2,3)46-32(43)39-19-25-8-9-26(20-39)41(25)30-21-38-17-23(7-11-29(38)37-30)31(42)40(24-12-14-34(35,36)15-13-24)18-22-6-10-27(44-4)16-28(22)45-5/h6-7,10-11,16-17,21,24-26H,8-9,12-15,18-20H2,1-5H3.
What are the key properties of tert-butyl 8-[6-[(4,4-difluorocyclohexyl)-[(2,4-dimethoxyphenyl)methyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl 8-[6-[(4,4-difluorocyclohexyl)-[(2,4-dimethoxyphenyl)methyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 639.74 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[6-[(4,4-difluorocyclohexyl)-[(2,4-dimethoxyphenyl)methyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 170948125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).