1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C29H29F3N6O2 — CID 71015502

IUPAC1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCc1c(-c2ccc(=O)n(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@H]1CN(CC(F)(F)F)C[C@@H]1c1ccccc1
InChIInChI=1S/C29H29F3N6O2/c1-19-26(21-13-14-25(39)36(2)15-21)35-38(22-11-7-4-8-12-22)27(19)34-28(40)33-24-17-37(18-29(30,31)32)16-23(24)20-9-5-3-6-10-20/h3-15,23-24H,16-18H2,1-2H3,(H2,33,34,40)/t23-,24+/m1/s1
InChIKeyONFJLNBWIXRXKD-RPWUZVMVSA-N
MW550.59 g/mol
LogP4.70
Rot. Bonds6

About 1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 71015502) has the molecular formula C29H29F3N6O2 and a molecular weight of 550.59 g/mol. Its IUPAC name is 1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID71015502
Molecular FormulaC29H29F3N6O2
Molecular Weight550.59 g/mol
Exact Mass550.23
IUPAC Name1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCc1c(-c2ccc(=O)n(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@H]1CN(CC(F)(F)F)C[C@@H]1c1ccccc1
InChIInChI=1S/C29H29F3N6O2/c1-19-26(21-13-14-25(39)36(2)15-21)35-38(22-11-7-4-8-12-22)27(19)34-28(40)33-24-17-37(18-29(30,31)32)16-23(24)20-9-5-3-6-10-20/h3-15,23-24H,16-18H2,1-2H3,(H2,33,34,40)/t23-,24+/m1/s1
InChIKeyONFJLNBWIXRXKD-RPWUZVMVSA-N
XLogP4.70
TPSA84.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 71015502) is 1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is Cc1c(-c2ccc(=O)n(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@H]1CN(CC(F)(F)F)C[C@@H]1c1ccccc1.
What is the InChIKey of 1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is ONFJLNBWIXRXKD-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H29F3N6O2/c1-19-26(21-13-14-25(39)36(2)15-21)35-38(22-11-7-4-8-12-22)27(19)34-28(40)33-24-17-37(18-29(30,31)32)16-23(24)20-9-5-3-6-10-20/h3-15,23-24H,16-18H2,1-2H3,(H2,33,34,40)/t23-,24+/m1/s1.
What are the key properties of 1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 550.59 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71015502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).