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

C31H31F2N7O2 — CID 130359232

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1ccc(CN2C[C@@H](NC(=O)Nc3c(C)c(-c4cnn(C)c4)nn3-c3ccccc3)[C@H](c3ccc(F)c(F)c3)C2)o1
InChIInChI=1S/C31H31F2N7O2/c1-19-9-11-24(42-19)16-39-17-25(21-10-12-26(32)27(33)13-21)28(18-39)35-31(41)36-30-20(2)29(22-14-34-38(3)15-22)37-40(30)23-7-5-4-6-8-23/h4-15,25,28H,16-18H2,1-3H3,(H2,35,36,41)/t25-,28+/m0/s1
InChIKeyNFHFDWPNZRIHFC-LBNVMWSVSA-N
MW571.63 g/mol
LogP5.55
Rot. Bonds7

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130359232) has the molecular formula C31H31F2N7O2 and a molecular weight of 571.63 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID130359232
Molecular FormulaC31H31F2N7O2
Molecular Weight571.63 g/mol
Exact Mass571.25
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1ccc(CN2C[C@@H](NC(=O)Nc3c(C)c(-c4cnn(C)c4)nn3-c3ccccc3)[C@H](c3ccc(F)c(F)c3)C2)o1
InChIInChI=1S/C31H31F2N7O2/c1-19-9-11-24(42-19)16-39-17-25(21-10-12-26(32)27(33)13-21)28(18-39)35-31(41)36-30-20(2)29(22-14-34-38(3)15-22)37-40(30)23-7-5-4-6-8-23/h4-15,25,28H,16-18H2,1-3H3,(H2,35,36,41)/t25-,28+/m0/s1
InChIKeyNFHFDWPNZRIHFC-LBNVMWSVSA-N
XLogP5.55
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.63
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130359232) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is Cc1ccc(CN2C[C@@H](NC(=O)Nc3c(C)c(-c4cnn(C)c4)nn3-c3ccccc3)[C@H](c3ccc(F)c(F)c3)C2)o1.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is NFHFDWPNZRIHFC-LBNVMWSVSA-N. The full InChI is InChI=1S/C31H31F2N7O2/c1-19-9-11-24(42-19)16-39-17-25(21-10-12-26(32)27(33)13-21)28(18-39)35-31(41)36-30-20(2)29(22-14-34-38(3)15-22)37-40(30)23-7-5-4-6-8-23/h4-15,25,28H,16-18H2,1-3H3,(H2,35,36,41)/t25-,28+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 571.63 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130359232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).