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

C24H25F2N5O — CID 71523123

IUPAC4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3,4-difluorophenyl)-2-pyridinyl]amino]benzamide
SMILESNC(=O)c1ccc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C24H25F2N5O/c25-17-11-8-14(12-18(17)26)20-6-3-7-23(30-20)31-22-13-15(9-10-16(22)24(28)32)29-21-5-2-1-4-19(21)27/h3,6-13,19,21,29H,1-2,4-5,27H2,(H2,28,32)(H,30,31)/t19-,21+/m0/s1
InChIKeyQCMYKCSQUZCSDO-PZJWPPBQSA-N
MW437.49 g/mol
LogP4.55
Rot. Bonds6

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

4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3,4-difluorophenyl)-2-pyridinyl]amino]benzamide (PubChem CID 71523123) has the molecular formula C24H25F2N5O and a molecular weight of 437.49 g/mol. Its IUPAC name is 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3,4-difluorophenyl)-2-pyridinyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3,4-difluorophenyl)-2-pyridinyl]amino]benzamide
PubChem CID71523123
Molecular FormulaC24H25F2N5O
Molecular Weight437.49 g/mol
Exact Mass437.20
IUPAC Name4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3,4-difluorophenyl)-2-pyridinyl]amino]benzamide
SMILESNC(=O)c1ccc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C24H25F2N5O/c25-17-11-8-14(12-18(17)26)20-6-3-7-23(30-20)31-22-13-15(9-10-16(22)24(28)32)29-21-5-2-1-4-19(21)27/h3,6-13,19,21,29H,1-2,4-5,27H2,(H2,28,32)(H,30,31)/t19-,21+/m0/s1
InChIKeyQCMYKCSQUZCSDO-PZJWPPBQSA-N
XLogP4.55
TPSA106.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.55
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-(3,4-difluorophenyl)-2-pyridinyl]amino]benzamide?
The IUPAC name of 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3,4-difluorophenyl)-2-pyridinyl]amino]benzamide (CID 71523123) is 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3,4-difluorophenyl)-2-pyridinyl]amino]benzamide.
What is the SMILES notation for 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3,4-difluorophenyl)-2-pyridinyl]amino]benzamide?
The canonical SMILES for 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3,4-difluorophenyl)-2-pyridinyl]amino]benzamide is NC(=O)c1ccc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(-c2ccc(F)c(F)c2)n1.
What is the InChIKey of 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3,4-difluorophenyl)-2-pyridinyl]amino]benzamide?
The InChIKey is QCMYKCSQUZCSDO-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H25F2N5O/c25-17-11-8-14(12-18(17)26)20-6-3-7-23(30-20)31-22-13-15(9-10-16(22)24(28)32)29-21-5-2-1-4-19(21)27/h3,6-13,19,21,29H,1-2,4-5,27H2,(H2,28,32)(H,30,31)/t19-,21+/m0/s1.
What are the key properties of 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3,4-difluorophenyl)-2-pyridinyl]amino]benzamide?
4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3,4-difluorophenyl)-2-pyridinyl]amino]benzamide has a molecular weight of 437.49 g/mol, XLogP of 4.55, 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-(3,4-difluorophenyl)-2-pyridinyl]amino]benzamide is sourced from PubChem (CID 71523123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).