(2R,6S)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C21H27F2N5O6 — CID 163255731

IUPAC(2R,6S)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESC[C@H](CCC[C@H](NC(=O)OC(C)(C)C)c1cc(-c2c([N+](=O)[O-])cnn2C(F)F)ccn1)C(=O)O
InChIInChI=1S/C21H27F2N5O6/c1-12(18(29)30)6-5-7-14(26-20(31)34-21(2,3)4)15-10-13(8-9-24-15)17-16(28(32)33)11-25-27(17)19(22)23/h8-12,14,19H,5-7H2,1-4H3,(H,26,31)(H,29,30)/t12-,14+/m1/s1
InChIKeyDNLCKHCUAYSQFW-OCCSQVGLSA-N
MW483.47 g/mol
LogP4.71
Rot. Bonds10

About (2R,6S)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2R,6S)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 163255731) has the molecular formula C21H27F2N5O6 and a molecular weight of 483.47 g/mol. Its IUPAC name is (2R,6S)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2R,6S)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID163255731
Molecular FormulaC21H27F2N5O6
Molecular Weight483.47 g/mol
Exact Mass483.19
IUPAC Name(2R,6S)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESC[C@H](CCC[C@H](NC(=O)OC(C)(C)C)c1cc(-c2c([N+](=O)[O-])cnn2C(F)F)ccn1)C(=O)O
InChIInChI=1S/C21H27F2N5O6/c1-12(18(29)30)6-5-7-14(26-20(31)34-21(2,3)4)15-10-13(8-9-24-15)17-16(28(32)33)11-25-27(17)19(22)23/h8-12,14,19H,5-7H2,1-4H3,(H,26,31)(H,29,30)/t12-,14+/m1/s1
InChIKeyDNLCKHCUAYSQFW-OCCSQVGLSA-N
XLogP4.71
TPSA149.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

6-(4-chloro-2-pyridinyl)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175599070
(2R)-6-(4-chloro-2-pyridinyl)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 163255711
tert-butyl N-[1-[2-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamate
CID 174997506
6-[4-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhexanoic acid
CID 155710080
tert-butyl N-[(1S)-1-[4-[4-(but-3-enoylamino)-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 118277226
tert-butyl N-[(1S)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 131747019
2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-5-nitrobenzoic acid
CID 90313532
3-(1-methyl-4-nitropyrazol-5-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175026389
tert-butyl N-[1-[4-[1-methyl-4-(2-propan-2-ylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 123965117
tert-butyl N-[(10Z,13S)-3-(difluoromethyl)-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-13-yl]carbamate
CID 140709201
tert-butyl N-[1-[3-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate
CID 174999555
[(1S)-1-[5-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-3-pyridinyl]but-3-enyl] N-tert-butylcarbamate
CID 175334996

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (2R,6S)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 163255731) is (2R,6S)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2R,6S)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (2R,6S)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is C[C@H](CCC[C@H](NC(=O)OC(C)(C)C)c1cc(-c2c([N+](=O)[O-])cnn2C(F)F)ccn1)C(=O)O.
What is the InChIKey of (2R,6S)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is DNLCKHCUAYSQFW-OCCSQVGLSA-N. The full InChI is InChI=1S/C21H27F2N5O6/c1-12(18(29)30)6-5-7-14(26-20(31)34-21(2,3)4)15-10-13(8-9-24-15)17-16(28(32)33)11-25-27(17)19(22)23/h8-12,14,19H,5-7H2,1-4H3,(H,26,31)(H,29,30)/t12-,14+/m1/s1.
What are the key properties of (2R,6S)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(2R,6S)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 483.47 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 163255731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).