4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3-fluorophenyl)-2-pyridinyl]amino]benzamide

C24H26FN5O — CID 71523041

IUPAC4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3-fluorophenyl)-2-pyridinyl]amino]benzamide
SMILESNC(=O)c1ccc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(-c2cccc(F)c2)n1
InChIInChI=1S/C24H26FN5O/c25-16-6-3-5-15(13-16)20-9-4-10-23(29-20)30-22-14-17(11-12-18(22)24(27)31)28-21-8-2-1-7-19(21)26/h3-6,9-14,19,21,28H,1-2,7-8,26H2,(H2,27,31)(H,29,30)/t19-,21+/m0/s1
InChIKeyBDCQWVPVYWHJNQ-PZJWPPBQSA-N
MW419.50 g/mol
LogP4.41
Rot. Bonds6

About 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3-fluorophenyl)-2-pyridinyl]amino]benzamide

4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3-fluorophenyl)-2-pyridinyl]amino]benzamide (PubChem CID 71523041) has the molecular formula C24H26FN5O and a molecular weight of 419.50 g/mol. Its IUPAC name is 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3-fluorophenyl)-2-pyridinyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3-fluorophenyl)-2-pyridinyl]amino]benzamide
PubChem CID71523041
Molecular FormulaC24H26FN5O
Molecular Weight419.50 g/mol
Exact Mass419.21
IUPAC Name4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3-fluorophenyl)-2-pyridinyl]amino]benzamide
SMILESNC(=O)c1ccc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(-c2cccc(F)c2)n1
InChIInChI=1S/C24H26FN5O/c25-16-6-3-5-15(13-16)20-9-4-10-23(29-20)30-22-14-17(11-12-18(22)24(27)31)28-21-8-2-1-7-19(21)26/h3-6,9-14,19,21,28H,1-2,7-8,26H2,(H2,27,31)(H,29,30)/t19-,21+/m0/s1
InChIKeyBDCQWVPVYWHJNQ-PZJWPPBQSA-N
XLogP4.41
TPSA106.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3-fluorophenyl)-2-pyridinyl]amino]benzamide?
The IUPAC name of 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3-fluorophenyl)-2-pyridinyl]amino]benzamide (CID 71523041) is 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3-fluorophenyl)-2-pyridinyl]amino]benzamide.
What is the SMILES notation for 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3-fluorophenyl)-2-pyridinyl]amino]benzamide?
The canonical SMILES for 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3-fluorophenyl)-2-pyridinyl]amino]benzamide is NC(=O)c1ccc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(-c2cccc(F)c2)n1.
What is the InChIKey of 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3-fluorophenyl)-2-pyridinyl]amino]benzamide?
The InChIKey is BDCQWVPVYWHJNQ-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H26FN5O/c25-16-6-3-5-15(13-16)20-9-4-10-23(29-20)30-22-14-17(11-12-18(22)24(27)31)28-21-8-2-1-7-19(21)26/h3-6,9-14,19,21,28H,1-2,7-8,26H2,(H2,27,31)(H,29,30)/t19-,21+/m0/s1.
What are the key properties of 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3-fluorophenyl)-2-pyridinyl]amino]benzamide?
4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3-fluorophenyl)-2-pyridinyl]amino]benzamide has a molecular weight of 419.50 g/mol, XLogP of 4.41, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3-fluorophenyl)-2-pyridinyl]amino]benzamide is sourced from PubChem (CID 71523041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).