1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]pyrrolidin-3-yl]urea

C28H30ClF2N7O2 — CID 118148471

About 1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]pyrrolidin-3-yl]urea

1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]pyrrolidin-3-yl]urea (PubChem CID 118148471) has the molecular formula C28H30ClF2N7O2 and a molecular weight of 570.04 g/mol. Its IUPAC name is 1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]pyrrolidin-3-yl]urea
• PubChem CID: 118148471
• Molecular Formula: C28H30ClF2N7O2
• Molecular Weight: 570.04 g/mol
• Exact Mass: 569.21
• IUPAC Name: 1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]pyrrolidin-3-yl]urea
• SMILES: COC[C@H](C)N1C[C@@H](NC(=O)Nc2c(Cl)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C28H30ClF2N7O2/c1-17(16-40-3)37-14-21(18-9-10-22(30)23(31)11-18)24(15-37)33-28(39)34-27-25(29)26(19-12-32-36(2)13-19)35-38(27)20-7-5-4-6-8-20/h4-13,17,21,24H,14-16H2,1-3H3,(H2,33,34,39)/t17-,21-,24+/m0/s1
• InChIKey: UVGDTIIEQWCICU-CODAWKSHSA-N
• XLogP: 4.83
• TPSA: 89.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.04
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]pyrrolidin-3-yl]urea?

The IUPAC name of 1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]pyrrolidin-3-yl]urea (CID 118148471) is 1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]pyrrolidin-3-yl]urea.

What is the SMILES notation for 1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]pyrrolidin-3-yl]urea?

The canonical SMILES for 1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]pyrrolidin-3-yl]urea is COC[C@H](C)N1C[C@@H](NC(=O)Nc2c(Cl)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.

What is the InChIKey of 1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]pyrrolidin-3-yl]urea?

The InChIKey is UVGDTIIEQWCICU-CODAWKSHSA-N. The full InChI is InChI=1S/C28H30ClF2N7O2/c1-17(16-40-3)37-14-21(18-9-10-22(30)23(31)11-18)24(15-37)33-28(39)34-27-25(29)26(19-12-32-36(2)13-19)35-38(27)20-7-5-4-6-8-20/h4-13,17,21,24H,14-16H2,1-3H3,(H2,33,34,39)/t17-,21-,24+/m0/s1.

What are the key properties of 1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]pyrrolidin-3-yl]urea?

1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]pyrrolidin-3-yl]urea has a molecular weight of 570.04 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 118148471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).