US10323022, Example 511

C29H31F2N7O2 — CID 71041449

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
SMILESCC1=C(N(N=C1C2=CN=C(N=C2)C)C3=CC=CC=C3)NC(=O)N[C@@H]4CN(C[C@H]4C5=CC(=C(C=C5)F)F)CCOC
InChIInChI=1S/C29H31F2N7O2/c1-18-27(21-14-32-19(2)33-15-21)36-38(22-7-5-4-6-8-22)28(18)35-29(39)34-26-17-37(11-12-40-3)16-23(26)20-9-10-24(30)25(31)13-20/h4-10,13-15,23,26H,11-12,16-17H2,1-3H3,(H2,34,35,39)/t23-,26+/m0/s1
InChIKeyHMZMJVUIFWVPPL-JYFHCDHNSA-N
MW547.60 g/mol
LogP3.60
Rot. Bonds8

About US10323022, Example 511

US10323022, Example 511 (PubChem CID 71041449) has the molecular formula C29H31F2N7O2 and a molecular weight of 547.60 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound NameUS10323022, Example 511
PubChem CID71041449
Molecular FormulaC29H31F2N7O2
Molecular Weight547.60 g/mol
Exact Mass547.25
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
SMILESCC1=C(N(N=C1C2=CN=C(N=C2)C)C3=CC=CC=C3)NC(=O)N[C@@H]4CN(C[C@H]4C5=CC(=C(C=C5)F)F)CCOC
InChIInChI=1S/C29H31F2N7O2/c1-18-27(21-14-32-19(2)33-15-21)36-38(22-7-5-4-6-8-22)28(18)35-29(39)34-26-17-37(11-12-40-3)16-23(26)20-9-10-24(30)25(31)13-20/h4-10,13-15,23,26H,11-12,16-17H2,1-3H3,(H2,34,35,39)/t23-,26+/m0/s1
InChIKeyHMZMJVUIFWVPPL-JYFHCDHNSA-N
XLogP3.60
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity813

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.60
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of US10323022, Example 511?
The IUPAC name of US10323022, Example 511 (CID 71041449) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for US10323022, Example 511?
The canonical SMILES for US10323022, Example 511 is CC1=C(N(N=C1C2=CN=C(N=C2)C)C3=CC=CC=C3)NC(=O)N[C@@H]4CN(C[C@H]4C5=CC(=C(C=C5)F)F)CCOC.
What is the InChIKey of US10323022, Example 511?
The InChIKey is HMZMJVUIFWVPPL-JYFHCDHNSA-N. The full InChI is InChI=1S/C29H31F2N7O2/c1-18-27(21-14-32-19(2)33-15-21)36-38(22-7-5-4-6-8-22)28(18)35-29(39)34-26-17-37(11-12-40-3)16-23(26)20-9-10-24(30)25(31)13-20/h4-10,13-15,23,26H,11-12,16-17H2,1-3H3,(H2,34,35,39)/t23-,26+/m0/s1.
What are the key properties of US10323022, Example 511?
US10323022, Example 511 has a molecular weight of 547.60 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for US10323022, Example 511 is sourced from PubChem (CID 71041449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).