N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-1H-pyrazole-4-carboxamide

C26H30F2N4O2 — CID 11271320

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-1H-pyrazole-4-carboxamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-1H-pyrazole-4-carboxamide (PubChem CID 11271320) has the molecular formula C26H30F2N4O2 and a molecular weight of 468.55 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-1H-pyrazole-4-carboxamide
• PubChem CID: 11271320
• Molecular Formula: C26H30F2N4O2
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.23
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-1H-pyrazole-4-carboxamide
• SMILES: CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cn[nH]c1)CCC2
• InChI: InChI=1S/C26H30F2N4O2/c1-2-16-6-7-18-4-3-5-23(22(18)10-16)29-15-25(33)24(32-26(34)19-13-30-31-14-19)11-17-8-20(27)12-21(28)9-17/h6-10,12-14,23-25,29,33H,2-5,11,15H2,1H3,(H,30,31)(H,32,34)/t23-,24-,25+/m0/s1
• InChIKey: TTXYDBOFBCWAQB-CCDWMCETSA-N
• XLogP: 3.62
• TPSA: 90.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-1H-pyrazole-4-carboxamide?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-1H-pyrazole-4-carboxamide (CID 11271320) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-1H-pyrazole-4-carboxamide.

What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-1H-pyrazole-4-carboxamide?

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-1H-pyrazole-4-carboxamide is CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cn[nH]c1)CCC2.

What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-1H-pyrazole-4-carboxamide?

The InChIKey is TTXYDBOFBCWAQB-CCDWMCETSA-N. The full InChI is InChI=1S/C26H30F2N4O2/c1-2-16-6-7-18-4-3-5-23(22(18)10-16)29-15-25(33)24(32-26(34)19-13-30-31-14-19)11-17-8-20(27)12-21(28)9-17/h6-10,12-14,23-25,29,33H,2-5,11,15H2,1H3,(H,30,31)(H,32,34)/t23-,24-,25+/m0/s1.

What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-1H-pyrazole-4-carboxamide?

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-1H-pyrazole-4-carboxamide has a molecular weight of 468.55 g/mol, XLogP of 3.62, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 11271320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).