tert-butyl (2R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-4-(difluoromethyl)-3-fluoro-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate

C26H38F3N5O2 — CID 175405644

IUPACtert-butyl (2R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-4-(difluoromethyl)-3-fluoro-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
SMILESCc1cc(Nc2cc(C(F)F)c(F)c(CC3(C(=O)OC(C)(C)C)CCN[C@H](C)C3)n2)nn1C(C)(C)C
InChIInChI=1S/C26H38F3N5O2/c1-15-13-26(9-10-30-15,23(35)36-25(6,7)8)14-18-21(27)17(22(28)29)12-19(31-18)32-20-11-16(2)34(33-20)24(3,4)5/h11-12,15,22,30H,9-10,13-14H2,1-8H3,(H,31,32,33)/t15-,26?/m1/s1
InChIKeyUIWKEOLUZLWCRH-GJNAARLKSA-N
MW509.62 g/mol
LogP5.80
Rot. Bonds6

About tert-butyl (2R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-4-(difluoromethyl)-3-fluoro-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate

tert-butyl (2R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-4-(difluoromethyl)-3-fluoro-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate (PubChem CID 175405644) has the molecular formula C26H38F3N5O2 and a molecular weight of 509.62 g/mol. Its IUPAC name is tert-butyl (2R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-4-(difluoromethyl)-3-fluoro-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-4-(difluoromethyl)-3-fluoro-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
PubChem CID175405644
Molecular FormulaC26H38F3N5O2
Molecular Weight509.62 g/mol
Exact Mass509.30
IUPAC Nametert-butyl (2R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-4-(difluoromethyl)-3-fluoro-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
SMILESCc1cc(Nc2cc(C(F)F)c(F)c(CC3(C(=O)OC(C)(C)C)CCN[C@H](C)C3)n2)nn1C(C)(C)C
InChIInChI=1S/C26H38F3N5O2/c1-15-13-26(9-10-30-15,23(35)36-25(6,7)8)14-18-21(27)17(22(28)29)12-19(31-18)32-20-11-16(2)34(33-20)24(3,4)5/h11-12,15,22,30H,9-10,13-14H2,1-8H3,(H,31,32,33)/t15-,26?/m1/s1
InChIKeyUIWKEOLUZLWCRH-GJNAARLKSA-N
XLogP5.80
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-4-(difluoromethyl)-3-fluoro-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-4-(difluoromethyl)-3-fluoro-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate (CID 175405644) is tert-butyl (2R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-4-(difluoromethyl)-3-fluoro-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-4-(difluoromethyl)-3-fluoro-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-4-(difluoromethyl)-3-fluoro-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate is Cc1cc(Nc2cc(C(F)F)c(F)c(CC3(C(=O)OC(C)(C)C)CCN[C@H](C)C3)n2)nn1C(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-4-(difluoromethyl)-3-fluoro-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?
The InChIKey is UIWKEOLUZLWCRH-GJNAARLKSA-N. The full InChI is InChI=1S/C26H38F3N5O2/c1-15-13-26(9-10-30-15,23(35)36-25(6,7)8)14-18-21(27)17(22(28)29)12-19(31-18)32-20-11-16(2)34(33-20)24(3,4)5/h11-12,15,22,30H,9-10,13-14H2,1-8H3,(H,31,32,33)/t15-,26?/m1/s1.
What are the key properties of tert-butyl (2R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-4-(difluoromethyl)-3-fluoro-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?
tert-butyl (2R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-4-(difluoromethyl)-3-fluoro-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate has a molecular weight of 509.62 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-4-(difluoromethyl)-3-fluoro-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate is sourced from PubChem (CID 175405644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).