(2R)-2-[[amino-[(2-pyridin-2-ylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide

C25H32FN5O3 — CID 90285131

IUPAC(2R)-2-[[amino-[(2-pyridin-2-ylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
SMILESCOc1cc(CNC(=O)[C@@H](CC2CCCCC2)/N=C(\N)NC(=O)Cc2ccccn2)ccc1F
InChIInChI=1S/C25H32FN5O3/c1-34-22-14-18(10-11-20(22)26)16-29-24(33)21(13-17-7-3-2-4-8-17)30-25(27)31-23(32)15-19-9-5-6-12-28-19/h5-6,9-12,14,17,21H,2-4,7-8,13,15-16H2,1H3,(H,29,33)(H3,27,30,31,32)/t21-/m1/s1
InChIKeyGWQAQMVIURNRHC-OAQYLSRUSA-N
MW469.56 g/mol
LogP2.86
Rot. Bonds9

About (2R)-2-[[amino-[(2-pyridin-2-ylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide

(2R)-2-[[amino-[(2-pyridin-2-ylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide (PubChem CID 90285131) has the molecular formula C25H32FN5O3 and a molecular weight of 469.56 g/mol. Its IUPAC name is (2R)-2-[[amino-[(2-pyridin-2-ylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[(2-pyridin-2-ylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
PubChem CID90285131
Molecular FormulaC25H32FN5O3
Molecular Weight469.56 g/mol
Exact Mass469.25
IUPAC Name(2R)-2-[[amino-[(2-pyridin-2-ylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
SMILESCOc1cc(CNC(=O)[C@@H](CC2CCCCC2)/N=C(\N)NC(=O)Cc2ccccn2)ccc1F
InChIInChI=1S/C25H32FN5O3/c1-34-22-14-18(10-11-20(22)26)16-29-24(33)21(13-17-7-3-2-4-8-17)30-25(27)31-23(32)15-19-9-5-6-12-28-19/h5-6,9-12,14,17,21H,2-4,7-8,13,15-16H2,1H3,(H,29,33)(H3,27,30,31,32)/t21-/m1/s1
InChIKeyGWQAQMVIURNRHC-OAQYLSRUSA-N
XLogP2.86
TPSA118.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[amino-[(2-pyridin-2-ylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?
The IUPAC name of (2R)-2-[[amino-[(2-pyridin-2-ylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide (CID 90285131) is (2R)-2-[[amino-[(2-pyridin-2-ylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2R)-2-[[amino-[(2-pyridin-2-ylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (2R)-2-[[amino-[(2-pyridin-2-ylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide is COc1cc(CNC(=O)[C@@H](CC2CCCCC2)/N=C(\N)NC(=O)Cc2ccccn2)ccc1F.
What is the InChIKey of (2R)-2-[[amino-[(2-pyridin-2-ylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?
The InChIKey is GWQAQMVIURNRHC-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H32FN5O3/c1-34-22-14-18(10-11-20(22)26)16-29-24(33)21(13-17-7-3-2-4-8-17)30-25(27)31-23(32)15-19-9-5-6-12-28-19/h5-6,9-12,14,17,21H,2-4,7-8,13,15-16H2,1H3,(H,29,33)(H3,27,30,31,32)/t21-/m1/s1.
What are the key properties of (2R)-2-[[amino-[(2-pyridin-2-ylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?
(2R)-2-[[amino-[(2-pyridin-2-ylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide has a molecular weight of 469.56 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[amino-[(2-pyridin-2-ylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 90285131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).