2-[4-[2,3-difluoro-4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-formyl-4H-pyrimidin-3-yl]benzamide

C32H29F2N7O4 — CID 90040860

IUPAC2-[4-[2,3-difluoro-4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-formyl-4H-pyrimidin-3-yl]benzamide
SMILESCc1ccc(-n2nc(C(C)C)cc2NC(=O)Nc2ccc(OC3C=CN=C(C=O)N3c3ccccc3C(N)=O)c(F)c2F)cc1
InChIInChI=1S/C32H29F2N7O4/c1-18(2)23-16-26(41(39-23)20-10-8-19(3)9-11-20)38-32(44)37-22-12-13-25(30(34)29(22)33)45-28-14-15-36-27(17-42)40(28)24-7-5-4-6-21(24)31(35)43/h4-18,28H,1-3H3,(H2,35,43)(H2,37,38,44)
InChIKeyRGYFAMPJSSVYPF-UHFFFAOYSA-N
MW613.63 g/mol
LogP5.66
Rot. Bonds9

About 2-[4-[2,3-difluoro-4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-formyl-4H-pyrimidin-3-yl]benzamide

2-[4-[2,3-difluoro-4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-formyl-4H-pyrimidin-3-yl]benzamide (PubChem CID 90040860) has the molecular formula C32H29F2N7O4 and a molecular weight of 613.63 g/mol. Its IUPAC name is 2-[4-[2,3-difluoro-4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-formyl-4H-pyrimidin-3-yl]benzamide.

Molecular Properties

Compound Name2-[4-[2,3-difluoro-4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-formyl-4H-pyrimidin-3-yl]benzamide
PubChem CID90040860
Molecular FormulaC32H29F2N7O4
Molecular Weight613.63 g/mol
Exact Mass613.22
IUPAC Name2-[4-[2,3-difluoro-4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-formyl-4H-pyrimidin-3-yl]benzamide
SMILESCc1ccc(-n2nc(C(C)C)cc2NC(=O)Nc2ccc(OC3C=CN=C(C=O)N3c3ccccc3C(N)=O)c(F)c2F)cc1
InChIInChI=1S/C32H29F2N7O4/c1-18(2)23-16-26(41(39-23)20-10-8-19(3)9-11-20)38-32(44)37-22-12-13-25(30(34)29(22)33)45-28-14-15-36-27(17-42)40(28)24-7-5-4-6-21(24)31(35)43/h4-18,28H,1-3H3,(H2,35,43)(H2,37,38,44)
InChIKeyRGYFAMPJSSVYPF-UHFFFAOYSA-N
XLogP5.66
TPSA143.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.63
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,3-difluoro-4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-formyl-4H-pyrimidin-3-yl]benzamide?
The IUPAC name of 2-[4-[2,3-difluoro-4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-formyl-4H-pyrimidin-3-yl]benzamide (CID 90040860) is 2-[4-[2,3-difluoro-4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-formyl-4H-pyrimidin-3-yl]benzamide.
What is the SMILES notation for 2-[4-[2,3-difluoro-4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-formyl-4H-pyrimidin-3-yl]benzamide?
The canonical SMILES for 2-[4-[2,3-difluoro-4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-formyl-4H-pyrimidin-3-yl]benzamide is Cc1ccc(-n2nc(C(C)C)cc2NC(=O)Nc2ccc(OC3C=CN=C(C=O)N3c3ccccc3C(N)=O)c(F)c2F)cc1.
What is the InChIKey of 2-[4-[2,3-difluoro-4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-formyl-4H-pyrimidin-3-yl]benzamide?
The InChIKey is RGYFAMPJSSVYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N7O4/c1-18(2)23-16-26(41(39-23)20-10-8-19(3)9-11-20)38-32(44)37-22-12-13-25(30(34)29(22)33)45-28-14-15-36-27(17-42)40(28)24-7-5-4-6-21(24)31(35)43/h4-18,28H,1-3H3,(H2,35,43)(H2,37,38,44).
What are the key properties of 2-[4-[2,3-difluoro-4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-formyl-4H-pyrimidin-3-yl]benzamide?
2-[4-[2,3-difluoro-4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-formyl-4H-pyrimidin-3-yl]benzamide has a molecular weight of 613.63 g/mol, XLogP of 5.66, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,3-difluoro-4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-formyl-4H-pyrimidin-3-yl]benzamide is sourced from PubChem (CID 90040860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).