N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-1-iodopyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

C26H26F2IN7O3 — CID 163945462

IUPACN-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-1-iodopyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
SMILESCCOc1cc(OC[C@H]2CCCN2I)c2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2c1
InChIInChI=1S/C26H26F2IN7O3/c1-2-38-18-9-21-24(22(10-18)39-14-17-5-4-8-36(17)29)26(31-15-30-21)33-16-11-32-35(12-16)13-23(37)34-20-7-3-6-19(27)25(20)28/h3,6-7,9-12,15,17H,2,4-5,8,13-14H2,1H3,(H,34,37)(H,30,31,33)/t17-/m1/s1
InChIKeyRURSLVVFSUBPEC-QGZVFWFLSA-N
MW649.44 g/mol
LogP5.08
Rot. Bonds10

About N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-1-iodopyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-1-iodopyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 163945462) has the molecular formula C26H26F2IN7O3 and a molecular weight of 649.44 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-1-iodopyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-1-iodopyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
PubChem CID163945462
Molecular FormulaC26H26F2IN7O3
Molecular Weight649.44 g/mol
Exact Mass649.11
IUPAC NameN-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-1-iodopyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
SMILESCCOc1cc(OC[C@H]2CCCN2I)c2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2c1
InChIInChI=1S/C26H26F2IN7O3/c1-2-38-18-9-21-24(22(10-18)39-14-17-5-4-8-36(17)29)26(31-15-30-21)33-16-11-32-35(12-16)13-23(37)34-20-7-3-6-19(27)25(20)28/h3,6-7,9-12,15,17H,2,4-5,8,13-14H2,1H3,(H,34,37)(H,30,31,33)/t17-/m1/s1
InChIKeyRURSLVVFSUBPEC-QGZVFWFLSA-N
XLogP5.08
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.44
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-1-iodopyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
The IUPAC name of N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-1-iodopyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 163945462) is N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-1-iodopyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-1-iodopyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
The canonical SMILES for N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-1-iodopyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is CCOc1cc(OC[C@H]2CCCN2I)c2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2c1.
What is the InChIKey of N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-1-iodopyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
The InChIKey is RURSLVVFSUBPEC-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H26F2IN7O3/c1-2-38-18-9-21-24(22(10-18)39-14-17-5-4-8-36(17)29)26(31-15-30-21)33-16-11-32-35(12-16)13-23(37)34-20-7-3-6-19(27)25(20)28/h3,6-7,9-12,15,17H,2,4-5,8,13-14H2,1H3,(H,34,37)(H,30,31,33)/t17-/m1/s1.
What are the key properties of N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-1-iodopyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?
N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-1-iodopyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 649.44 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-1-iodopyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 163945462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).