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

C25H24ClN5O4 — CID 11454711

IUPAC4-[[2-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3-benzoxazol-5-yl]oxy]pyridine-2-carboxamide
SMILESCN1CCC[C@H]1COc1cc(Nc2nc3cc(Oc4ccnc(C(N)=O)c4)ccc3o2)ccc1Cl
InChIInChI=1S/C25H24ClN5O4/c1-31-10-2-3-16(31)14-33-23-11-15(4-6-19(23)26)29-25-30-20-12-17(5-7-22(20)35-25)34-18-8-9-28-21(13-18)24(27)32/h4-9,11-13,16H,2-3,10,14H2,1H3,(H2,27,32)(H,29,30)/t16-/m0/s1
InChIKeyPPPJFYDGNJWIOT-INIZCTEOSA-N
MW493.95 g/mol
LogP4.98
Rot. Bonds8

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

4-[[2-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3-benzoxazol-5-yl]oxy]pyridine-2-carboxamide (PubChem CID 11454711) has the molecular formula C25H24ClN5O4 and a molecular weight of 493.95 g/mol. Its IUPAC name is 4-[[2-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3-benzoxazol-5-yl]oxy]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3-benzoxazol-5-yl]oxy]pyridine-2-carboxamide
PubChem CID11454711
Molecular FormulaC25H24ClN5O4
Molecular Weight493.95 g/mol
Exact Mass493.15
IUPAC Name4-[[2-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3-benzoxazol-5-yl]oxy]pyridine-2-carboxamide
SMILESCN1CCC[C@H]1COc1cc(Nc2nc3cc(Oc4ccnc(C(N)=O)c4)ccc3o2)ccc1Cl
InChIInChI=1S/C25H24ClN5O4/c1-31-10-2-3-16(31)14-33-23-11-15(4-6-19(23)26)29-25-30-20-12-17(5-7-22(20)35-25)34-18-8-9-28-21(13-18)24(27)32/h4-9,11-13,16H,2-3,10,14H2,1H3,(H2,27,32)(H,29,30)/t16-/m0/s1
InChIKeyPPPJFYDGNJWIOT-INIZCTEOSA-N
XLogP4.98
TPSA115.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.95
LogP ≤ 54.98
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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3-benzoxazol-5-yl]oxy]pyridine-2-carboxamide?
The IUPAC name of 4-[[2-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3-benzoxazol-5-yl]oxy]pyridine-2-carboxamide (CID 11454711) is 4-[[2-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3-benzoxazol-5-yl]oxy]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3-benzoxazol-5-yl]oxy]pyridine-2-carboxamide?
The canonical SMILES for 4-[[2-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3-benzoxazol-5-yl]oxy]pyridine-2-carboxamide is CN1CCC[C@H]1COc1cc(Nc2nc3cc(Oc4ccnc(C(N)=O)c4)ccc3o2)ccc1Cl.
What is the InChIKey of 4-[[2-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3-benzoxazol-5-yl]oxy]pyridine-2-carboxamide?
The InChIKey is PPPJFYDGNJWIOT-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24ClN5O4/c1-31-10-2-3-16(31)14-33-23-11-15(4-6-19(23)26)29-25-30-20-12-17(5-7-22(20)35-25)34-18-8-9-28-21(13-18)24(27)32/h4-9,11-13,16H,2-3,10,14H2,1H3,(H2,27,32)(H,29,30)/t16-/m0/s1.
What are the key properties of 4-[[2-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3-benzoxazol-5-yl]oxy]pyridine-2-carboxamide?
4-[[2-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3-benzoxazol-5-yl]oxy]pyridine-2-carboxamide has a molecular weight of 493.95 g/mol, XLogP of 4.98, 8 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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3-benzoxazol-5-yl]oxy]pyridine-2-carboxamide is sourced from PubChem (CID 11454711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).