tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[5-methyl-4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate

C41H49F2N5O5 — CID 164543640

IUPACtert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[5-methyl-4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate
SMILESCc1ccc(-c2cc(CN3CCC(F)(F)[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3cc(-c4ccc(OCCOC(C)C)cc4)c(C)cn3)c2)cn1
InChIInChI=1S/C41H49F2N5O5/c1-26(2)51-16-17-52-34-12-10-30(11-13-34)35-21-36(45-22-27(35)3)38(49)46-33-19-29(18-32(20-33)31-9-8-28(4)44-23-31)24-48-15-14-41(42,43)37(25-48)47-39(50)53-40(5,6)7/h8-13,18-23,26,37H,14-17,24-25H2,1-7H3,(H,46,49)(H,47,50)/t37-/m1/s1
InChIKeyINYUOECNSADIRT-DIPNUNPCSA-N
MW729.87 g/mol
LogP8.22
Rot. Bonds12

About tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[5-methyl-4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[5-methyl-4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate (PubChem CID 164543640) has the molecular formula C41H49F2N5O5 and a molecular weight of 729.87 g/mol. Its IUPAC name is tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[5-methyl-4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[5-methyl-4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate
PubChem CID164543640
Molecular FormulaC41H49F2N5O5
Molecular Weight729.87 g/mol
Exact Mass729.37
IUPAC Nametert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[5-methyl-4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate
SMILESCc1ccc(-c2cc(CN3CCC(F)(F)[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3cc(-c4ccc(OCCOC(C)C)cc4)c(C)cn3)c2)cn1
InChIInChI=1S/C41H49F2N5O5/c1-26(2)51-16-17-52-34-12-10-30(11-13-34)35-21-36(45-22-27(35)3)38(49)46-33-19-29(18-32(20-33)31-9-8-28(4)44-23-31)24-48-15-14-41(42,43)37(25-48)47-39(50)53-40(5,6)7/h8-13,18-23,26,37H,14-17,24-25H2,1-7H3,(H,46,49)(H,47,50)/t37-/m1/s1
InChIKeyINYUOECNSADIRT-DIPNUNPCSA-N
XLogP8.22
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.87
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[5-methyl-4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate 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 tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[5-methyl-4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[5-methyl-4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate (CID 164543640) is tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[5-methyl-4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[5-methyl-4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[5-methyl-4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate is Cc1ccc(-c2cc(CN3CCC(F)(F)[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3cc(-c4ccc(OCCOC(C)C)cc4)c(C)cn3)c2)cn1.
What is the InChIKey of tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[5-methyl-4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate?
The InChIKey is INYUOECNSADIRT-DIPNUNPCSA-N. The full InChI is InChI=1S/C41H49F2N5O5/c1-26(2)51-16-17-52-34-12-10-30(11-13-34)35-21-36(45-22-27(35)3)38(49)46-33-19-29(18-32(20-33)31-9-8-28(4)44-23-31)24-48-15-14-41(42,43)37(25-48)47-39(50)53-40(5,6)7/h8-13,18-23,26,37H,14-17,24-25H2,1-7H3,(H,46,49)(H,47,50)/t37-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[5-methyl-4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[5-methyl-4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate has a molecular weight of 729.87 g/mol, XLogP of 8.22, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[5-methyl-4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 164543640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).