tert-butyl N-[(2S)-1-[[5-bromo-4-(difluoromethyl)-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate

C26H38BrF2N3O3 — CID 175433277

IUPACtert-butyl N-[(2S)-1-[[5-bromo-4-(difluoromethyl)-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)Nc1cc(C(F)F)c(Br)cn1)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C26H38BrF2N3O3/c1-26(2,3)35-25(34)32-22(24(33)31-20-14-18(23(28)29)19(27)15-30-20)21(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h14-17,21-23H,4-13H2,1-3H3,(H,32,34)(H,30,31,33)/t22-/m0/s1
InChIKeyXPVGSKJEVLALSL-QFIPXVFZSA-N
MW558.51 g/mol
LogP7.39
Rot. Bonds7

About tert-butyl N-[(2S)-1-[[5-bromo-4-(difluoromethyl)-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[5-bromo-4-(difluoromethyl)-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate (PubChem CID 175433277) has the molecular formula C26H38BrF2N3O3 and a molecular weight of 558.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[5-bromo-4-(difluoromethyl)-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[5-bromo-4-(difluoromethyl)-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
PubChem CID175433277
Molecular FormulaC26H38BrF2N3O3
Molecular Weight558.51 g/mol
Exact Mass557.21
IUPAC Nametert-butyl N-[(2S)-1-[[5-bromo-4-(difluoromethyl)-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)Nc1cc(C(F)F)c(Br)cn1)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C26H38BrF2N3O3/c1-26(2,3)35-25(34)32-22(24(33)31-20-14-18(23(28)29)19(27)15-30-20)21(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h14-17,21-23H,4-13H2,1-3H3,(H,32,34)(H,30,31,33)/t22-/m0/s1
InChIKeyXPVGSKJEVLALSL-QFIPXVFZSA-N
XLogP7.39
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.51
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[5-bromo-4-(difluoromethyl)-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[5-bromo-4-(difluoromethyl)-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate (CID 175433277) is tert-butyl N-[(2S)-1-[[5-bromo-4-(difluoromethyl)-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[5-bromo-4-(difluoromethyl)-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[5-bromo-4-(difluoromethyl)-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)Nc1cc(C(F)F)c(Br)cn1)C(C1CCCCC1)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[5-bromo-4-(difluoromethyl)-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
The InChIKey is XPVGSKJEVLALSL-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H38BrF2N3O3/c1-26(2,3)35-25(34)32-22(24(33)31-20-14-18(23(28)29)19(27)15-30-20)21(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h14-17,21-23H,4-13H2,1-3H3,(H,32,34)(H,30,31,33)/t22-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[5-bromo-4-(difluoromethyl)-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[5-bromo-4-(difluoromethyl)-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate has a molecular weight of 558.51 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[5-bromo-4-(difluoromethyl)-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175433277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).