N-[(2S)-3-[[5-cyano-6-[(5-cyclopropyl-3-pyridinyl)amino]-3-fluoro-2-pyridinyl]amino]butan-2-yl]acetamide

C20H23FN6O — CID 134187463

IUPACN-[(2S)-3-[[5-cyano-6-[(5-cyclopropyl-3-pyridinyl)amino]-3-fluoro-2-pyridinyl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)C(C)Nc1nc(Nc2cncc(C3CC3)c2)c(C#N)cc1F
InChIInChI=1S/C20H23FN6O/c1-11(24-13(3)28)12(2)25-20-18(21)7-15(8-22)19(27-20)26-17-6-16(9-23-10-17)14-4-5-14/h6-7,9-12,14H,4-5H2,1-3H3,(H,24,28)(H2,25,26,27)/t11-,12?/m0/s1
InChIKeyCFJPECDGRNPKLR-PXYINDEMSA-N
MW382.44 g/mol
LogP3.43
Rot. Bonds7

About N-[(2S)-3-[[5-cyano-6-[(5-cyclopropyl-3-pyridinyl)amino]-3-fluoro-2-pyridinyl]amino]butan-2-yl]acetamide

N-[(2S)-3-[[5-cyano-6-[(5-cyclopropyl-3-pyridinyl)amino]-3-fluoro-2-pyridinyl]amino]butan-2-yl]acetamide (PubChem CID 134187463) has the molecular formula C20H23FN6O and a molecular weight of 382.44 g/mol. Its IUPAC name is N-[(2S)-3-[[5-cyano-6-[(5-cyclopropyl-3-pyridinyl)amino]-3-fluoro-2-pyridinyl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-3-[[5-cyano-6-[(5-cyclopropyl-3-pyridinyl)amino]-3-fluoro-2-pyridinyl]amino]butan-2-yl]acetamide
PubChem CID134187463
Molecular FormulaC20H23FN6O
Molecular Weight382.44 g/mol
Exact Mass382.19
IUPAC NameN-[(2S)-3-[[5-cyano-6-[(5-cyclopropyl-3-pyridinyl)amino]-3-fluoro-2-pyridinyl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)C(C)Nc1nc(Nc2cncc(C3CC3)c2)c(C#N)cc1F
InChIInChI=1S/C20H23FN6O/c1-11(24-13(3)28)12(2)25-20-18(21)7-15(8-22)19(27-20)26-17-6-16(9-23-10-17)14-4-5-14/h6-7,9-12,14H,4-5H2,1-3H3,(H,24,28)(H2,25,26,27)/t11-,12?/m0/s1
InChIKeyCFJPECDGRNPKLR-PXYINDEMSA-N
XLogP3.43
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[[5-cyano-6-[(5-cyclopropyl-3-pyridinyl)amino]-3-fluoro-2-pyridinyl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[(2S)-3-[[5-cyano-6-[(5-cyclopropyl-3-pyridinyl)amino]-3-fluoro-2-pyridinyl]amino]butan-2-yl]acetamide (CID 134187463) is N-[(2S)-3-[[5-cyano-6-[(5-cyclopropyl-3-pyridinyl)amino]-3-fluoro-2-pyridinyl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-3-[[5-cyano-6-[(5-cyclopropyl-3-pyridinyl)amino]-3-fluoro-2-pyridinyl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-3-[[5-cyano-6-[(5-cyclopropyl-3-pyridinyl)amino]-3-fluoro-2-pyridinyl]amino]butan-2-yl]acetamide is CC(=O)N[C@@H](C)C(C)Nc1nc(Nc2cncc(C3CC3)c2)c(C#N)cc1F.
What is the InChIKey of N-[(2S)-3-[[5-cyano-6-[(5-cyclopropyl-3-pyridinyl)amino]-3-fluoro-2-pyridinyl]amino]butan-2-yl]acetamide?
The InChIKey is CFJPECDGRNPKLR-PXYINDEMSA-N. The full InChI is InChI=1S/C20H23FN6O/c1-11(24-13(3)28)12(2)25-20-18(21)7-15(8-22)19(27-20)26-17-6-16(9-23-10-17)14-4-5-14/h6-7,9-12,14H,4-5H2,1-3H3,(H,24,28)(H2,25,26,27)/t11-,12?/m0/s1.
What are the key properties of N-[(2S)-3-[[5-cyano-6-[(5-cyclopropyl-3-pyridinyl)amino]-3-fluoro-2-pyridinyl]amino]butan-2-yl]acetamide?
N-[(2S)-3-[[5-cyano-6-[(5-cyclopropyl-3-pyridinyl)amino]-3-fluoro-2-pyridinyl]amino]butan-2-yl]acetamide has a molecular weight of 382.44 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[[5-cyano-6-[(5-cyclopropyl-3-pyridinyl)amino]-3-fluoro-2-pyridinyl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 134187463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).