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

C26H29F2N5O3S — CID 91669019

IUPAC2-amino-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(N)sc1C(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1
InChIInChI=1S/C26H29F2N5O3S/c1-15(31-24(34)23-16(2)32-25(29)37-23)17-3-5-19(6-4-17)36-21-9-10-33(13-21)22-8-7-20(12-30-22)35-14-18-11-26(18,27)28/h3-8,12,15,18,21H,9-11,13-14H2,1-2H3,(H2,29,32)(H,31,34)/t15-,18?,21?/m0/s1
InChIKeyRWPMPXFGVIIBSX-SBGRQLAYSA-N
MW529.61 g/mol
LogP4.61
Rot. Bonds9

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

2-amino-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 91669019) has the molecular formula C26H29F2N5O3S and a molecular weight of 529.61 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID91669019
Molecular FormulaC26H29F2N5O3S
Molecular Weight529.61 g/mol
Exact Mass529.20
IUPAC Name2-amino-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(N)sc1C(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1
InChIInChI=1S/C26H29F2N5O3S/c1-15(31-24(34)23-16(2)32-25(29)37-23)17-3-5-19(6-4-17)36-21-9-10-33(13-21)22-8-7-20(12-30-22)35-14-18-11-26(18,27)28/h3-8,12,15,18,21H,9-11,13-14H2,1-2H3,(H2,29,32)(H,31,34)/t15-,18?,21?/m0/s1
InChIKeyRWPMPXFGVIIBSX-SBGRQLAYSA-N
XLogP4.61
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.61
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 91669019) is 2-amino-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(N)sc1C(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1.
What is the InChIKey of 2-amino-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is RWPMPXFGVIIBSX-SBGRQLAYSA-N. The full InChI is InChI=1S/C26H29F2N5O3S/c1-15(31-24(34)23-16(2)32-25(29)37-23)17-3-5-19(6-4-17)36-21-9-10-33(13-21)22-8-7-20(12-30-22)35-14-18-11-26(18,27)28/h3-8,12,15,18,21H,9-11,13-14H2,1-2H3,(H2,29,32)(H,31,34)/t15-,18?,21?/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-amino-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 529.61 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91669019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).