3-[4-[[2-[[[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2,3-dihydroxypropyl)-4-methylbenzamide

C41H47ClN6O8 — CID 24875421

IUPAC3-[4-[[2-[[[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2,3-dihydroxypropyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(O)CO)cc1-n1c(C)cc(OCc2ccccc2CNC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(OCCO)c2)c(Cl)c1=O
InChIInChI=1S/C41H47ClN6O8/c1-25-13-14-27(38(52)43-22-31(51)23-50)18-33(25)47-26(2)17-34(37(42)39(47)53)56-24-29-10-7-6-9-28(29)21-44-40(54)45-36-20-35(41(3,4)5)46-48(36)30-11-8-12-32(19-30)55-16-15-49/h6-14,17-20,31,49-51H,15-16,21-24H2,1-5H3,(H,43,52)(H2,44,45,54)
InChIKeyIDKYOCPGUKKXJM-UHFFFAOYSA-N
MW787.31 g/mol
LogP4.95
Rot. Bonds15

About 3-[4-[[2-[[[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2,3-dihydroxypropyl)-4-methylbenzamide

3-[4-[[2-[[[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2,3-dihydroxypropyl)-4-methylbenzamide (PubChem CID 24875421) has the molecular formula C41H47ClN6O8 and a molecular weight of 787.31 g/mol. Its IUPAC name is 3-[4-[[2-[[[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2,3-dihydroxypropyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-[[2-[[[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2,3-dihydroxypropyl)-4-methylbenzamide
PubChem CID24875421
Molecular FormulaC41H47ClN6O8
Molecular Weight787.31 g/mol
Exact Mass786.31
IUPAC Name3-[4-[[2-[[[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2,3-dihydroxypropyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(O)CO)cc1-n1c(C)cc(OCc2ccccc2CNC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(OCCO)c2)c(Cl)c1=O
InChIInChI=1S/C41H47ClN6O8/c1-25-13-14-27(38(52)43-22-31(51)23-50)18-33(25)47-26(2)17-34(37(42)39(47)53)56-24-29-10-7-6-9-28(29)21-44-40(54)45-36-20-35(41(3,4)5)46-48(36)30-11-8-12-32(19-30)55-16-15-49/h6-14,17-20,31,49-51H,15-16,21-24H2,1-5H3,(H,43,52)(H2,44,45,54)
InChIKeyIDKYOCPGUKKXJM-UHFFFAOYSA-N
XLogP4.95
TPSA189.20 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.31
LogP ≤ 54.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 3-[4-[[2-[[[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2,3-dihydroxypropyl)-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[[[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2,3-dihydroxypropyl)-4-methylbenzamide?
The IUPAC name of 3-[4-[[2-[[[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2,3-dihydroxypropyl)-4-methylbenzamide (CID 24875421) is 3-[4-[[2-[[[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2,3-dihydroxypropyl)-4-methylbenzamide.
What is the SMILES notation for 3-[4-[[2-[[[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2,3-dihydroxypropyl)-4-methylbenzamide?
The canonical SMILES for 3-[4-[[2-[[[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2,3-dihydroxypropyl)-4-methylbenzamide is Cc1ccc(C(=O)NCC(O)CO)cc1-n1c(C)cc(OCc2ccccc2CNC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(OCCO)c2)c(Cl)c1=O.
What is the InChIKey of 3-[4-[[2-[[[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2,3-dihydroxypropyl)-4-methylbenzamide?
The InChIKey is IDKYOCPGUKKXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47ClN6O8/c1-25-13-14-27(38(52)43-22-31(51)23-50)18-33(25)47-26(2)17-34(37(42)39(47)53)56-24-29-10-7-6-9-28(29)21-44-40(54)45-36-20-35(41(3,4)5)46-48(36)30-11-8-12-32(19-30)55-16-15-49/h6-14,17-20,31,49-51H,15-16,21-24H2,1-5H3,(H,43,52)(H2,44,45,54).
What are the key properties of 3-[4-[[2-[[[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2,3-dihydroxypropyl)-4-methylbenzamide?
3-[4-[[2-[[[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2,3-dihydroxypropyl)-4-methylbenzamide has a molecular weight of 787.31 g/mol, XLogP of 4.95, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[[[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2,3-dihydroxypropyl)-4-methylbenzamide is sourced from PubChem (CID 24875421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).