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

C26H29F2N5O3S — CID 90304360

IUPAC2-amino-4-[(2S)-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H](Cc1nc(N)sc1C(N)=O)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1
InChIInChI=1S/C26H29F2N5O3S/c1-15(10-21-23(24(29)34)37-25(30)32-21)16-2-4-18(5-3-16)36-20-8-9-33(13-20)22-7-6-19(12-31-22)35-14-17-11-26(17,27)28/h2-7,12,15,17,20H,8-11,13-14H2,1H3,(H2,29,34)(H2,30,32)/t15-,17?,20+/m0/s1
InChIKeyPNXDXBOSXLUURJ-UUAFEJJZSA-N
MW529.61 g/mol
LogP4.26
Rot. Bonds10

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

2-amino-4-[(2S)-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-thiazole-5-carboxamide (PubChem CID 90304360) has the molecular formula C26H29F2N5O3S and a molecular weight of 529.61 g/mol. Its IUPAC name is 2-amino-4-[(2S)-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-amino-4-[(2S)-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-thiazole-5-carboxamide
PubChem CID90304360
Molecular FormulaC26H29F2N5O3S
Molecular Weight529.61 g/mol
Exact Mass529.20
IUPAC Name2-amino-4-[(2S)-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H](Cc1nc(N)sc1C(N)=O)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1
InChIInChI=1S/C26H29F2N5O3S/c1-15(10-21-23(24(29)34)37-25(30)32-21)16-2-4-18(5-3-16)36-20-8-9-33(13-20)22-7-6-19(12-31-22)35-14-17-11-26(17,27)28/h2-7,12,15,17,20H,8-11,13-14H2,1H3,(H2,29,34)(H2,30,32)/t15-,17?,20+/m0/s1
InChIKeyPNXDXBOSXLUURJ-UUAFEJJZSA-N
XLogP4.26
TPSA116.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.61
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-amino-4-[(2S)-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2S)-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-amino-4-[(2S)-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-thiazole-5-carboxamide (CID 90304360) is 2-amino-4-[(2S)-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-amino-4-[(2S)-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-amino-4-[(2S)-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-thiazole-5-carboxamide is C[C@@H](Cc1nc(N)sc1C(N)=O)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1.
What is the InChIKey of 2-amino-4-[(2S)-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-thiazole-5-carboxamide?
The InChIKey is PNXDXBOSXLUURJ-UUAFEJJZSA-N. The full InChI is InChI=1S/C26H29F2N5O3S/c1-15(10-21-23(24(29)34)37-25(30)32-21)16-2-4-18(5-3-16)36-20-8-9-33(13-20)22-7-6-19(12-31-22)35-14-17-11-26(17,27)28/h2-7,12,15,17,20H,8-11,13-14H2,1H3,(H2,29,34)(H2,30,32)/t15-,17?,20+/m0/s1.
What are the key properties of 2-amino-4-[(2S)-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-thiazole-5-carboxamide?
2-amino-4-[(2S)-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-thiazole-5-carboxamide has a molecular weight of 529.61 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2S)-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90304360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).