tert-butyl (2S)-4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate

C37H50FN7O5 — CID 66728642

IUPACtert-butyl (2S)-4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)C2CCC(n3c(NC(=O)c4ccc(F)cc4)nc4cnc(OCCN5CCCCC5)cc43)CC2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C37H50FN7O5/c1-25-24-43(18-19-44(25)36(48)50-37(2,3)4)34(47)27-10-14-29(15-11-27)45-31-22-32(49-21-20-42-16-6-5-7-17-42)39-23-30(31)40-35(45)41-33(46)26-8-12-28(38)13-9-26/h8-9,12-13,22-23,25,27,29H,5-7,10-11,14-21,24H2,1-4H3,(H,40,41,46)/t25-,27?,29?/m0/s1
InChIKeyPGJVPBHIQDCKST-DAWPASITSA-N
MW691.85 g/mol
LogP5.89
Rot. Bonds8

About tert-butyl (2S)-4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate (PubChem CID 66728642) has the molecular formula C37H50FN7O5 and a molecular weight of 691.85 g/mol. Its IUPAC name is tert-butyl (2S)-4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate
PubChem CID66728642
Molecular FormulaC37H50FN7O5
Molecular Weight691.85 g/mol
Exact Mass691.39
IUPAC Nametert-butyl (2S)-4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)C2CCC(n3c(NC(=O)c4ccc(F)cc4)nc4cnc(OCCN5CCCCC5)cc43)CC2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C37H50FN7O5/c1-25-24-43(18-19-44(25)36(48)50-37(2,3)4)34(47)27-10-14-29(15-11-27)45-31-22-32(49-21-20-42-16-6-5-7-17-42)39-23-30(31)40-35(45)41-33(46)26-8-12-28(38)13-9-26/h8-9,12-13,22-23,25,27,29H,5-7,10-11,14-21,24H2,1-4H3,(H,40,41,46)/t25-,27?,29?/m0/s1
InChIKeyPGJVPBHIQDCKST-DAWPASITSA-N
XLogP5.89
TPSA122.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.85
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate (CID 66728642) is tert-butyl (2S)-4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)C2CCC(n3c(NC(=O)c4ccc(F)cc4)nc4cnc(OCCN5CCCCC5)cc43)CC2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is PGJVPBHIQDCKST-DAWPASITSA-N. The full InChI is InChI=1S/C37H50FN7O5/c1-25-24-43(18-19-44(25)36(48)50-37(2,3)4)34(47)27-10-14-29(15-11-27)45-31-22-32(49-21-20-42-16-6-5-7-17-42)39-23-30(31)40-35(45)41-33(46)26-8-12-28(38)13-9-26/h8-9,12-13,22-23,25,27,29H,5-7,10-11,14-21,24H2,1-4H3,(H,40,41,46)/t25-,27?,29?/m0/s1.
What are the key properties of tert-butyl (2S)-4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 691.85 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 66728642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).