2-amino-N-[1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-oxazole-5-carboxamide

C26H29F2N5O4 — CID 123687631

IUPAC2-amino-N-[1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-oxazole-5-carboxamide
SMILESCCC(NC(=O)c1cnc(N)o1)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1
InChIInChI=1S/C26H29F2N5O4/c1-2-21(32-24(34)22-13-31-25(29)37-22)16-3-5-18(6-4-16)36-20-9-10-33(14-20)23-8-7-19(12-30-23)35-15-17-11-26(17,27)28/h3-8,12-13,17,20-21H,2,9-11,14-15H2,1H3,(H2,29,31)(H,32,34)
InChIKeyUHYYXJXIZRBHSQ-UHFFFAOYSA-N
MW513.55 g/mol
LogP4.22
Rot. Bonds10

About 2-amino-N-[1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-oxazole-5-carboxamide

2-amino-N-[1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-oxazole-5-carboxamide (PubChem CID 123687631) has the molecular formula C26H29F2N5O4 and a molecular weight of 513.55 g/mol. Its IUPAC name is 2-amino-N-[1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-oxazole-5-carboxamide
PubChem CID123687631
Molecular FormulaC26H29F2N5O4
Molecular Weight513.55 g/mol
Exact Mass513.22
IUPAC Name2-amino-N-[1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-oxazole-5-carboxamide
SMILESCCC(NC(=O)c1cnc(N)o1)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1
InChIInChI=1S/C26H29F2N5O4/c1-2-21(32-24(34)22-13-31-25(29)37-22)16-3-5-18(6-4-16)36-20-9-10-33(14-20)23-8-7-19(12-30-23)35-15-17-11-26(17,27)28/h3-8,12-13,17,20-21H,2,9-11,14-15H2,1H3,(H2,29,31)(H,32,34)
InChIKeyUHYYXJXIZRBHSQ-UHFFFAOYSA-N
XLogP4.22
TPSA115.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-oxazole-5-carboxamide?
The IUPAC name of 2-amino-N-[1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-oxazole-5-carboxamide (CID 123687631) is 2-amino-N-[1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 2-amino-N-[1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for 2-amino-N-[1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-oxazole-5-carboxamide is CCC(NC(=O)c1cnc(N)o1)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1.
What is the InChIKey of 2-amino-N-[1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-oxazole-5-carboxamide?
The InChIKey is UHYYXJXIZRBHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O4/c1-2-21(32-24(34)22-13-31-25(29)37-22)16-3-5-18(6-4-16)36-20-9-10-33(14-20)23-8-7-19(12-30-23)35-15-17-11-26(17,27)28/h3-8,12-13,17,20-21H,2,9-11,14-15H2,1H3,(H2,29,31)(H,32,34).
What are the key properties of 2-amino-N-[1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-oxazole-5-carboxamide?
2-amino-N-[1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-oxazole-5-carboxamide has a molecular weight of 513.55 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 123687631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).