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

C30H35F2N7O2 — CID 130355333

IUPAC1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC(C)[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1C
InChIInChI=1S/C30H35F2N7O2/c1-18(17-41-5)26-14-25(28(38(26)4)20-11-12-23(31)24(32)13-20)34-30(40)35-29-19(2)27(21-15-33-37(3)16-21)36-39(29)22-9-7-6-8-10-22/h6-13,15-16,18,25-26,28H,14,17H2,1-5H3,(H2,34,35,40)/t18?,25-,26+,28+/m1/s1
InChIKeySWVDADRMLCFOPN-IPJWGATOSA-N
MW563.65 g/mol
LogP5.08
Rot. Bonds8

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

1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130355333) has the molecular formula C30H35F2N7O2 and a molecular weight of 563.65 g/mol. Its IUPAC name is 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID130355333
Molecular FormulaC30H35F2N7O2
Molecular Weight563.65 g/mol
Exact Mass563.28
IUPAC Name1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC(C)[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1C
InChIInChI=1S/C30H35F2N7O2/c1-18(17-41-5)26-14-25(28(38(26)4)20-11-12-23(31)24(32)13-20)34-30(40)35-29-19(2)27(21-15-33-37(3)16-21)36-39(29)22-9-7-6-8-10-22/h6-13,15-16,18,25-26,28H,14,17H2,1-5H3,(H2,34,35,40)/t18?,25-,26+,28+/m1/s1
InChIKeySWVDADRMLCFOPN-IPJWGATOSA-N
XLogP5.08
TPSA89.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.65
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130355333) is 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCC(C)[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1C.
What is the InChIKey of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is SWVDADRMLCFOPN-IPJWGATOSA-N. The full InChI is InChI=1S/C30H35F2N7O2/c1-18(17-41-5)26-14-25(28(38(26)4)20-11-12-23(31)24(32)13-20)34-30(40)35-29-19(2)27(21-15-33-37(3)16-21)36-39(29)22-9-7-6-8-10-22/h6-13,15-16,18,25-26,28H,14,17H2,1-5H3,(H2,34,35,40)/t18?,25-,26+,28+/m1/s1.
What are the key properties of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 563.65 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130355333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).