(3R)-3-[6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-5-nitro-3-pyridinyl]butanoic acid

C19H27F2N3O4 — CID 135151777

IUPAC(3R)-3-[6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-5-nitro-3-pyridinyl]butanoic acid
SMILESCC(C)CN(c1ncc([C@H](C)CC(=O)O)cc1[N+](=O)[O-])C1CCC(F)(F)CC1
InChIInChI=1S/C19H27F2N3O4/c1-12(2)11-23(15-4-6-19(20,21)7-5-15)18-16(24(27)28)9-14(10-22-18)13(3)8-17(25)26/h9-10,12-13,15H,4-8,11H2,1-3H3,(H,25,26)/t13-/m1/s1
InChIKeyPSQHZCZRBFHCOL-CYBMUJFWSA-N
MW399.44 g/mol
LogP4.61
Rot. Bonds8

About (3R)-3-[6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-5-nitro-3-pyridinyl]butanoic acid

(3R)-3-[6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-5-nitro-3-pyridinyl]butanoic acid (PubChem CID 135151777) has the molecular formula C19H27F2N3O4 and a molecular weight of 399.44 g/mol. Its IUPAC name is (3R)-3-[6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-5-nitro-3-pyridinyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-5-nitro-3-pyridinyl]butanoic acid
PubChem CID135151777
Molecular FormulaC19H27F2N3O4
Molecular Weight399.44 g/mol
Exact Mass399.20
IUPAC Name(3R)-3-[6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-5-nitro-3-pyridinyl]butanoic acid
SMILESCC(C)CN(c1ncc([C@H](C)CC(=O)O)cc1[N+](=O)[O-])C1CCC(F)(F)CC1
InChIInChI=1S/C19H27F2N3O4/c1-12(2)11-23(15-4-6-19(20,21)7-5-15)18-16(24(27)28)9-14(10-22-18)13(3)8-17(25)26/h9-10,12-13,15H,4-8,11H2,1-3H3,(H,25,26)/t13-/m1/s1
InChIKeyPSQHZCZRBFHCOL-CYBMUJFWSA-N
XLogP4.61
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-5-nitro-3-pyridinyl]butanoic acid?
The IUPAC name of (3R)-3-[6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-5-nitro-3-pyridinyl]butanoic acid (CID 135151777) is (3R)-3-[6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-5-nitro-3-pyridinyl]butanoic acid.
What is the SMILES notation for (3R)-3-[6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-5-nitro-3-pyridinyl]butanoic acid?
The canonical SMILES for (3R)-3-[6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-5-nitro-3-pyridinyl]butanoic acid is CC(C)CN(c1ncc([C@H](C)CC(=O)O)cc1[N+](=O)[O-])C1CCC(F)(F)CC1.
What is the InChIKey of (3R)-3-[6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-5-nitro-3-pyridinyl]butanoic acid?
The InChIKey is PSQHZCZRBFHCOL-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H27F2N3O4/c1-12(2)11-23(15-4-6-19(20,21)7-5-15)18-16(24(27)28)9-14(10-22-18)13(3)8-17(25)26/h9-10,12-13,15H,4-8,11H2,1-3H3,(H,25,26)/t13-/m1/s1.
What are the key properties of (3R)-3-[6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-5-nitro-3-pyridinyl]butanoic acid?
(3R)-3-[6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-5-nitro-3-pyridinyl]butanoic acid has a molecular weight of 399.44 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[6-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-5-nitro-3-pyridinyl]butanoic acid is sourced from PubChem (CID 135151777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).