N-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide

C28H31F2N7O4 — CID 10239873

IUPACN-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
SMILESCOc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN1CCC[C@H]1CO
InChIInChI=1S/C28H31F2N7O4/c1-40-23-13-19-22(14-24(23)41-10-4-9-37-8-3-5-18(37)15-38)31-16-32-28(19)34-25-11-17(35-36-25)12-26(39)33-21-7-2-6-20(29)27(21)30/h2,6-7,11,13-14,16,18,38H,3-5,8-10,12,15H2,1H3,(H,33,39)(H2,31,32,34,35,36)/t18-/m0/s1
InChIKeyKALSMXLQRKFVPO-SFHVURJKSA-N
MW567.60 g/mol
LogP3.79
Rot. Bonds12

About N-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide

N-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (PubChem CID 10239873) has the molecular formula C28H31F2N7O4 and a molecular weight of 567.60 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
PubChem CID10239873
Molecular FormulaC28H31F2N7O4
Molecular Weight567.60 g/mol
Exact Mass567.24
IUPAC NameN-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
SMILESCOc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN1CCC[C@H]1CO
InChIInChI=1S/C28H31F2N7O4/c1-40-23-13-19-22(14-24(23)41-10-4-9-37-8-3-5-18(37)15-38)31-16-32-28(19)34-25-11-17(35-36-25)12-26(39)33-21-7-2-6-20(29)27(21)30/h2,6-7,11,13-14,16,18,38H,3-5,8-10,12,15H2,1H3,(H,33,39)(H2,31,32,34,35,36)/t18-/m0/s1
InChIKeyKALSMXLQRKFVPO-SFHVURJKSA-N
XLogP3.79
TPSA137.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.60
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?
The IUPAC name of N-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (CID 10239873) is N-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.
What is the SMILES notation for N-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?
The canonical SMILES for N-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN1CCC[C@H]1CO.
What is the InChIKey of N-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?
The InChIKey is KALSMXLQRKFVPO-SFHVURJKSA-N. The full InChI is InChI=1S/C28H31F2N7O4/c1-40-23-13-19-22(14-24(23)41-10-4-9-37-8-3-5-18(37)15-38)31-16-32-28(19)34-25-11-17(35-36-25)12-26(39)33-21-7-2-6-20(29)27(21)30/h2,6-7,11,13-14,16,18,38H,3-5,8-10,12,15H2,1H3,(H,33,39)(H2,31,32,34,35,36)/t18-/m0/s1.
What are the key properties of N-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?
N-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide has a molecular weight of 567.60 g/mol, XLogP of 3.79, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-difluorophenyl)-2-[3-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 10239873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).