tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)-4-fluoroanilino]-2-pyridinyl]carbamate

C27H26FN5O2 — CID 25054739

IUPACtert-butyl N-[6-[N-(dipyridin-3-ylmethyl)-4-fluoroanilino]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(N(c2ccc(F)cc2)C(c2cccnc2)c2cccnc2)n1
InChIInChI=1S/C27H26FN5O2/c1-27(2,3)35-26(34)32-23-9-4-10-24(31-23)33(22-13-11-21(28)12-14-22)25(19-7-5-15-29-17-19)20-8-6-16-30-18-20/h4-18,25H,1-3H3,(H,31,32,34)
InChIKeyWSPRWRDIINBAOF-UHFFFAOYSA-N
MW471.54 g/mol
LogP6.29
Rot. Bonds6

About tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)-4-fluoroanilino]-2-pyridinyl]carbamate

tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)-4-fluoroanilino]-2-pyridinyl]carbamate (PubChem CID 25054739) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)-4-fluoroanilino]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[N-(dipyridin-3-ylmethyl)-4-fluoroanilino]-2-pyridinyl]carbamate
PubChem CID25054739
Molecular FormulaC27H26FN5O2
Molecular Weight471.54 g/mol
Exact Mass471.21
IUPAC Nametert-butyl N-[6-[N-(dipyridin-3-ylmethyl)-4-fluoroanilino]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(N(c2ccc(F)cc2)C(c2cccnc2)c2cccnc2)n1
InChIInChI=1S/C27H26FN5O2/c1-27(2,3)35-26(34)32-23-9-4-10-24(31-23)33(22-13-11-21(28)12-14-22)25(19-7-5-15-29-17-19)20-8-6-16-30-18-20/h4-18,25H,1-3H3,(H,31,32,34)
InChIKeyWSPRWRDIINBAOF-UHFFFAOYSA-N
XLogP6.29
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[N-methyl-4-(2-methyl-4-pyridinyl)anilino]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide
CID 122192865
(3R)-1-acetyl-N-(4-(2-(4-fluorophenylamino)pyridin-4-yl)pyridin-2-yl)piperidine-3-carboxamide
CID 44408908
(3S)-1-acetyl-N-(4-(2-(4-fluorophenylamino)pyridin-4-yl)pyridin-2-yl)piperidine-3-carboxamide
CID 44408909
1-acetyl-N-(4-(2-(4-fluorophenylamino)pyridin-4-yl)pyridin-2-yl)piperidine-3-carboxamide
CID 44408936
1-(4-Fluorophenyl)-1-(2-isopropylamino-pyrimidin-4-yl)-3-pyridin-4-ylmethyl-urea
CID 44413030
US10251893, Cpd 80
CID 46926896
US10251893, Cpd 83
CID 46926972
N-(5-(4-acetylpiperazin-1-yl)pyridin-2-yl)-2-(4-(2-fluoropyridin-4-yl)phenyl)acetamide
CID 58447697
1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone
CID 66936948
Tert-butyl 4-(5'-chloro-6-(3-fluorobenzylamino)-2,4'-bipyridin-2'-yl-amino)piperidine-1-carboxylate
CID 66936988
1-[(3S)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone
CID 68405625
Tert-butyl 4-[2-[[(4-fluorophenyl)-[2-(propan-2-ylamino)pyrimidin-4-yl]carbamoyl]amino]ethyl]piperazine-1-carboxylate
CID 44413065

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)-4-fluoroanilino]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)-4-fluoroanilino]-2-pyridinyl]carbamate (CID 25054739) is tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)-4-fluoroanilino]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)-4-fluoroanilino]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)-4-fluoroanilino]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(N(c2ccc(F)cc2)C(c2cccnc2)c2cccnc2)n1.
What is the InChIKey of tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)-4-fluoroanilino]-2-pyridinyl]carbamate?
The InChIKey is WSPRWRDIINBAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O2/c1-27(2,3)35-26(34)32-23-9-4-10-24(31-23)33(22-13-11-21(28)12-14-22)25(19-7-5-15-29-17-19)20-8-6-16-30-18-20/h4-18,25H,1-3H3,(H,31,32,34).
What are the key properties of tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)-4-fluoroanilino]-2-pyridinyl]carbamate?
tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)-4-fluoroanilino]-2-pyridinyl]carbamate has a molecular weight of 471.54 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)-4-fluoroanilino]-2-pyridinyl]carbamate is sourced from PubChem (CID 25054739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).