4-(4-fluorophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]butanamide

C26H25FN4O2 — CID 72703899

IUPAC4-(4-fluorophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]butanamide
SMILESO=C(CCCc1ccc(F)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1
InChIInChI=1S/C26H25FN4O2/c27-20-10-8-18(9-11-20)4-3-7-25(32)31-24(26(33)30-21-12-14-28-15-13-21)16-19-17-29-23-6-2-1-5-22(19)23/h1-2,5-6,8-15,17,24,29H,3-4,7,16H2,(H,31,32)(H,28,30,33)/t24-/m0/s1
InChIKeyYTJAZBYDHBFZDY-DEOSSOPVSA-N
MW444.51 g/mol
LogP4.39
Rot. Bonds9

About 4-(4-fluorophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]butanamide

4-(4-fluorophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]butanamide (PubChem CID 72703899) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]butanamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]butanamide
PubChem CID72703899
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name4-(4-fluorophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]butanamide
SMILESO=C(CCCc1ccc(F)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1
InChIInChI=1S/C26H25FN4O2/c27-20-10-8-18(9-11-20)4-3-7-25(32)31-24(26(33)30-21-12-14-28-15-13-21)16-19-17-29-23-6-2-1-5-22(19)23/h1-2,5-6,8-15,17,24,29H,3-4,7,16H2,(H,31,32)(H,28,30,33)/t24-/m0/s1
InChIKeyYTJAZBYDHBFZDY-DEOSSOPVSA-N
XLogP4.39
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]butanamide?
The IUPAC name of 4-(4-fluorophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]butanamide (CID 72703899) is 4-(4-fluorophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]butanamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]butanamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]butanamide is O=C(CCCc1ccc(F)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1.
What is the InChIKey of 4-(4-fluorophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]butanamide?
The InChIKey is YTJAZBYDHBFZDY-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25FN4O2/c27-20-10-8-18(9-11-20)4-3-7-25(32)31-24(26(33)30-21-12-14-28-15-13-21)16-19-17-29-23-6-2-1-5-22(19)23/h1-2,5-6,8-15,17,24,29H,3-4,7,16H2,(H,31,32)(H,28,30,33)/t24-/m0/s1.
What are the key properties of 4-(4-fluorophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]butanamide?
4-(4-fluorophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]butanamide has a molecular weight of 444.51 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 72703899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).