tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate

C31H40FN5O3 — CID 129064261

IUPACtert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate
SMILESCOc1cc(C2CCN(CCF)CC2)ccc1Nc1cc(Nc2cccc(NC(=O)OC(C)(C)C)c2)c(C)cn1
InChIInChI=1S/C31H40FN5O3/c1-21-20-33-29(19-27(21)34-24-7-6-8-25(18-24)35-30(38)40-31(2,3)4)36-26-10-9-23(17-28(26)39-5)22-11-14-37(15-12-22)16-13-32/h6-10,17-20,22H,11-16H2,1-5H3,(H,35,38)(H2,33,34,36)
InChIKeyYIRDVAOHWXKUMY-UHFFFAOYSA-N
MW549.69 g/mol
LogP7.38
Rot. Bonds9

About tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate

tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate (PubChem CID 129064261) has the molecular formula C31H40FN5O3 and a molecular weight of 549.69 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate
PubChem CID129064261
Molecular FormulaC31H40FN5O3
Molecular Weight549.69 g/mol
Exact Mass549.31
IUPAC Nametert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate
SMILESCOc1cc(C2CCN(CCF)CC2)ccc1Nc1cc(Nc2cccc(NC(=O)OC(C)(C)C)c2)c(C)cn1
InChIInChI=1S/C31H40FN5O3/c1-21-20-33-29(19-27(21)34-24-7-6-8-25(18-24)35-30(38)40-31(2,3)4)36-26-10-9-23(17-28(26)39-5)22-11-14-37(15-12-22)16-13-32/h6-10,17-20,22H,11-16H2,1-5H3,(H,35,38)(H2,33,34,36)
InChIKeyYIRDVAOHWXKUMY-UHFFFAOYSA-N
XLogP7.38
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.69
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate (CID 129064261) is tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate is COc1cc(C2CCN(CCF)CC2)ccc1Nc1cc(Nc2cccc(NC(=O)OC(C)(C)C)c2)c(C)cn1.
What is the InChIKey of tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate?
The InChIKey is YIRDVAOHWXKUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN5O3/c1-21-20-33-29(19-27(21)34-24-7-6-8-25(18-24)35-30(38)40-31(2,3)4)36-26-10-9-23(17-28(26)39-5)22-11-14-37(15-12-22)16-13-32/h6-10,17-20,22H,11-16H2,1-5H3,(H,35,38)(H2,33,34,36).
What are the key properties of tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate?
tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate has a molecular weight of 549.69 g/mol, XLogP of 7.38, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate is sourced from PubChem (CID 129064261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).