1-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]naphthalene-2-carboxamide

C27H21FN4O2 — CID 72704302

IUPAC1-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]naphthalene-2-carboxamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc2ccccc2c1F
InChIInChI=1S/C27H21FN4O2/c28-25-21-7-2-1-5-17(21)9-10-22(25)26(33)32-24(27(34)31-19-11-13-29-14-12-19)15-18-16-30-23-8-4-3-6-20(18)23/h1-14,16,24,30H,15H2,(H,32,33)(H,29,31,34)/t24-/m0/s1
InChIKeyMSJFVYMAEXMBGL-DEOSSOPVSA-N
MW452.49 g/mol
LogP4.84
Rot. Bonds6

About 1-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]naphthalene-2-carboxamide

1-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]naphthalene-2-carboxamide (PubChem CID 72704302) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 1-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name1-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]naphthalene-2-carboxamide
PubChem CID72704302
Molecular FormulaC27H21FN4O2
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC Name1-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]naphthalene-2-carboxamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc2ccccc2c1F
InChIInChI=1S/C27H21FN4O2/c28-25-21-7-2-1-5-17(21)9-10-22(25)26(33)32-24(27(34)31-19-11-13-29-14-12-19)15-18-16-30-23-8-4-3-6-20(18)23/h1-14,16,24,30H,15H2,(H,32,33)(H,29,31,34)/t24-/m0/s1
InChIKeyMSJFVYMAEXMBGL-DEOSSOPVSA-N
XLogP4.84
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]naphthalene-2-carboxamide?
The IUPAC name of 1-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]naphthalene-2-carboxamide (CID 72704302) is 1-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]naphthalene-2-carboxamide.
What is the SMILES notation for 1-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]naphthalene-2-carboxamide?
The canonical SMILES for 1-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]naphthalene-2-carboxamide is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc2ccccc2c1F.
What is the InChIKey of 1-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]naphthalene-2-carboxamide?
The InChIKey is MSJFVYMAEXMBGL-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H21FN4O2/c28-25-21-7-2-1-5-17(21)9-10-22(25)26(33)32-24(27(34)31-19-11-13-29-14-12-19)15-18-16-30-23-8-4-3-6-20(18)23/h1-14,16,24,30H,15H2,(H,32,33)(H,29,31,34)/t24-/m0/s1.
What are the key properties of 1-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]naphthalene-2-carboxamide?
1-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]naphthalene-2-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 4.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 72704302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).