2-[[5-[2-chloro-4-(3-fluoropropoxy)phenyl]pyrimidin-2-yl]methoxy]pyridine-3-carboxamide

C20H18ClFN4O3 — CID 86302446

IUPAC2-[[5-[2-chloro-4-(3-fluoropropoxy)phenyl]pyrimidin-2-yl]methoxy]pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1OCc1ncc(-c2ccc(OCCCF)cc2Cl)cn1
InChIInChI=1S/C20H18ClFN4O3/c21-17-9-14(28-8-2-6-22)4-5-15(17)13-10-25-18(26-11-13)12-29-20-16(19(23)27)3-1-7-24-20/h1,3-5,7,9-11H,2,6,8,12H2,(H2,23,27)
InChIKeyBFSFXZZMJMKWAH-UHFFFAOYSA-N
MW416.84 g/mol
LogP3.61
Rot. Bonds9

About 2-[[5-[2-chloro-4-(3-fluoropropoxy)phenyl]pyrimidin-2-yl]methoxy]pyridine-3-carboxamide

2-[[5-[2-chloro-4-(3-fluoropropoxy)phenyl]pyrimidin-2-yl]methoxy]pyridine-3-carboxamide (PubChem CID 86302446) has the molecular formula C20H18ClFN4O3 and a molecular weight of 416.84 g/mol. Its IUPAC name is 2-[[5-[2-chloro-4-(3-fluoropropoxy)phenyl]pyrimidin-2-yl]methoxy]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[5-[2-chloro-4-(3-fluoropropoxy)phenyl]pyrimidin-2-yl]methoxy]pyridine-3-carboxamide
PubChem CID86302446
Molecular FormulaC20H18ClFN4O3
Molecular Weight416.84 g/mol
Exact Mass416.11
IUPAC Name2-[[5-[2-chloro-4-(3-fluoropropoxy)phenyl]pyrimidin-2-yl]methoxy]pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1OCc1ncc(-c2ccc(OCCCF)cc2Cl)cn1
InChIInChI=1S/C20H18ClFN4O3/c21-17-9-14(28-8-2-6-22)4-5-15(17)13-10-25-18(26-11-13)12-29-20-16(19(23)27)3-1-7-24-20/h1,3-5,7,9-11H,2,6,8,12H2,(H2,23,27)
InChIKeyBFSFXZZMJMKWAH-UHFFFAOYSA-N
XLogP3.61
TPSA100.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[[5-[2-chloro-4-(3-fluoropropoxy)phenyl]pyrimidin-2-yl]methoxy]pyridine-3-carboxamide?
The IUPAC name of 2-[[5-[2-chloro-4-(3-fluoropropoxy)phenyl]pyrimidin-2-yl]methoxy]pyridine-3-carboxamide (CID 86302446) is 2-[[5-[2-chloro-4-(3-fluoropropoxy)phenyl]pyrimidin-2-yl]methoxy]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[5-[2-chloro-4-(3-fluoropropoxy)phenyl]pyrimidin-2-yl]methoxy]pyridine-3-carboxamide?
The canonical SMILES for 2-[[5-[2-chloro-4-(3-fluoropropoxy)phenyl]pyrimidin-2-yl]methoxy]pyridine-3-carboxamide is NC(=O)c1cccnc1OCc1ncc(-c2ccc(OCCCF)cc2Cl)cn1.
What is the InChIKey of 2-[[5-[2-chloro-4-(3-fluoropropoxy)phenyl]pyrimidin-2-yl]methoxy]pyridine-3-carboxamide?
The InChIKey is BFSFXZZMJMKWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O3/c21-17-9-14(28-8-2-6-22)4-5-15(17)13-10-25-18(26-11-13)12-29-20-16(19(23)27)3-1-7-24-20/h1,3-5,7,9-11H,2,6,8,12H2,(H2,23,27).
What are the key properties of 2-[[5-[2-chloro-4-(3-fluoropropoxy)phenyl]pyrimidin-2-yl]methoxy]pyridine-3-carboxamide?
2-[[5-[2-chloro-4-(3-fluoropropoxy)phenyl]pyrimidin-2-yl]methoxy]pyridine-3-carboxamide has a molecular weight of 416.84 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-chloro-4-(3-fluoropropoxy)phenyl]pyrimidin-2-yl]methoxy]pyridine-3-carboxamide is sourced from PubChem (CID 86302446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).