4-[[2-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]anilino]-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide

C26H26ClN5O4 — CID 57484469

IUPAC4-[[2-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]anilino]-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide
SMILESCN1CCCC1COc1cc(Nc2nc3cc(OCc4ccnc(C(N)=O)c4)ccc3o2)ccc1Cl
InChIInChI=1S/C26H26ClN5O4/c1-32-10-2-3-18(32)15-35-24-12-17(4-6-20(24)27)30-26-31-21-13-19(5-7-23(21)36-26)34-14-16-8-9-29-22(11-16)25(28)33/h4-9,11-13,18H,2-3,10,14-15H2,1H3,(H2,28,33)(H,30,31)
InChIKeyMBPDDVRDCXPTSK-UHFFFAOYSA-N
MW507.98 g/mol
LogP4.77
Rot. Bonds9

About 4-[[2-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]anilino]-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide

4-[[2-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]anilino]-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide (PubChem CID 57484469) has the molecular formula C26H26ClN5O4 and a molecular weight of 507.98 g/mol. Its IUPAC name is 4-[[2-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]anilino]-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]anilino]-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide
PubChem CID57484469
Molecular FormulaC26H26ClN5O4
Molecular Weight507.98 g/mol
Exact Mass507.17
IUPAC Name4-[[2-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]anilino]-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide
SMILESCN1CCCC1COc1cc(Nc2nc3cc(OCc4ccnc(C(N)=O)c4)ccc3o2)ccc1Cl
InChIInChI=1S/C26H26ClN5O4/c1-32-10-2-3-18(32)15-35-24-12-17(4-6-20(24)27)30-26-31-21-13-19(5-7-23(21)36-26)34-14-16-8-9-29-22(11-16)25(28)33/h4-9,11-13,18H,2-3,10,14-15H2,1H3,(H2,28,33)(H,30,31)
InChIKeyMBPDDVRDCXPTSK-UHFFFAOYSA-N
XLogP4.77
TPSA115.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.98
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]anilino]-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide?
The IUPAC name of 4-[[2-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]anilino]-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide (CID 57484469) is 4-[[2-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]anilino]-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]anilino]-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[[2-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]anilino]-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide is CN1CCCC1COc1cc(Nc2nc3cc(OCc4ccnc(C(N)=O)c4)ccc3o2)ccc1Cl.
What is the InChIKey of 4-[[2-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]anilino]-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide?
The InChIKey is MBPDDVRDCXPTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O4/c1-32-10-2-3-18(32)15-35-24-12-17(4-6-20(24)27)30-26-31-21-13-19(5-7-23(21)36-26)34-14-16-8-9-29-22(11-16)25(28)33/h4-9,11-13,18H,2-3,10,14-15H2,1H3,(H2,28,33)(H,30,31).
What are the key properties of 4-[[2-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]anilino]-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide?
4-[[2-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]anilino]-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide has a molecular weight of 507.98 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-chloro-3-[(1-methylpyrrolidin-2-yl)methoxy]anilino]-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide is sourced from PubChem (CID 57484469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).