4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide

C35H32F3N5O4 — CID 73350997

IUPAC4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4nccc(-c5ccc(F)cc5F)n4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C35H32F3N5O4/c1-45-32-20-25-29(21-33(32)46-17-5-16-43-14-3-2-4-15-43)39-13-11-30(25)47-31-9-7-23(19-27(31)38)41-35(44)34-40-12-10-28(42-34)24-8-6-22(36)18-26(24)37/h6-13,18-21H,2-5,14-17H2,1H3,(H,41,44)
InChIKeyVHCBNYHCIPMGJM-UHFFFAOYSA-N
MW643.67 g/mol
LogP7.42
Rot. Bonds11

About 4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide

4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide (PubChem CID 73350997) has the molecular formula C35H32F3N5O4 and a molecular weight of 643.67 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide
PubChem CID73350997
Molecular FormulaC35H32F3N5O4
Molecular Weight643.67 g/mol
Exact Mass643.24
IUPAC Name4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4nccc(-c5ccc(F)cc5F)n4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C35H32F3N5O4/c1-45-32-20-25-29(21-33(32)46-17-5-16-43-14-3-2-4-15-43)39-13-11-30(25)47-31-9-7-23(19-27(31)38)41-35(44)34-40-12-10-28(42-34)24-8-6-22(36)18-26(24)37/h6-13,18-21H,2-5,14-17H2,1H3,(H,41,44)
InChIKeyVHCBNYHCIPMGJM-UHFFFAOYSA-N
XLogP7.42
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.67
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide?
The IUPAC name of 4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide (CID 73350997) is 4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide?
The canonical SMILES for 4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nccc(-c5ccc(F)cc5F)n4)cc3F)ccnc2cc1OCCCN1CCCCC1.
What is the InChIKey of 4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide?
The InChIKey is VHCBNYHCIPMGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N5O4/c1-45-32-20-25-29(21-33(32)46-17-5-16-43-14-3-2-4-15-43)39-13-11-30(25)47-31-9-7-23(19-27(31)38)41-35(44)34-40-12-10-28(42-34)24-8-6-22(36)18-26(24)37/h6-13,18-21H,2-5,14-17H2,1H3,(H,41,44).
What are the key properties of 4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide?
4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide has a molecular weight of 643.67 g/mol, XLogP of 7.42, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 73350997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).