7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide

C23H27BrFN5O3 — CID 170026304

About 7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide

7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide (PubChem CID 170026304) has the molecular formula C23H27BrFN5O3 and a molecular weight of 520.40 g/mol. Its IUPAC name is 7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide
• PubChem CID: 170026304
• Molecular Formula: C23H27BrFN5O3
• Molecular Weight: 520.40 g/mol
• Exact Mass: 519.13
• IUPAC Name: 7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide
• SMILES: N#C[C@H](C[C@@H]1CCCNC1O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2ccc(F)c(Br)c2[nH]1
• InChI: InChI=1S/C23H27BrFN5O3/c24-19-16(25)6-5-13-10-18(29-20(13)19)23(33)30-17(8-12-3-4-12)22(32)28-15(11-26)9-14-2-1-7-27-21(14)31/h5-6,10,12,14-15,17,21,27,29,31H,1-4,7-9H2,(H,28,32)(H,30,33)/t14-,15-,17-,21?/m0/s1
• InChIKey: ZXYSRRQQDBAJGD-AIBWWDPJSA-N
• XLogP: 2.68
• TPSA: 130.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.40
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide?

The IUPAC name of 7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide (CID 170026304) is 7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide.

What is the SMILES notation for 7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide?

The canonical SMILES for 7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide is N#C[C@H](C[C@@H]1CCCNC1O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2ccc(F)c(Br)c2[nH]1.

What is the InChIKey of 7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide?

The InChIKey is ZXYSRRQQDBAJGD-AIBWWDPJSA-N. The full InChI is InChI=1S/C23H27BrFN5O3/c24-19-16(25)6-5-13-10-18(29-20(13)19)23(33)30-17(8-12-3-4-12)22(32)28-15(11-26)9-14-2-1-7-27-21(14)31/h5-6,10,12,14-15,17,21,27,29,31H,1-4,7-9H2,(H,28,32)(H,30,33)/t14-,15-,17-,21?/m0/s1.

What are the key properties of 7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide?

7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide has a molecular weight of 520.40 g/mol, XLogP of 2.68, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-hydroxypiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide is sourced from PubChem (CID 170026304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).