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

C26H28F2N4O3S — CID 140658353

IUPAC2-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc([C@@H](C)c2ccc(O[C@@H]3CCN(c4ccc(OCC5CC5(F)F)cn4)C3)cc2)sc1C(N)=O
InChIInChI=1S/C26H28F2N4O3S/c1-15(25-31-16(2)23(36-25)24(29)33)17-3-5-19(6-4-17)35-21-9-10-32(13-21)22-8-7-20(12-30-22)34-14-18-11-26(18,27)28/h3-8,12,15,18,21H,9-11,13-14H2,1-2H3,(H2,29,33)/t15-,18?,21+/m0/s1
InChIKeyJVNAFICYFKNKLE-LMONUYQQSA-N
MW514.60 g/mol
LogP4.79
Rot. Bonds9

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

2-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 140658353) has the molecular formula C26H28F2N4O3S and a molecular weight of 514.60 g/mol. Its IUPAC name is 2-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID140658353
Molecular FormulaC26H28F2N4O3S
Molecular Weight514.60 g/mol
Exact Mass514.19
IUPAC Name2-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc([C@@H](C)c2ccc(O[C@@H]3CCN(c4ccc(OCC5CC5(F)F)cn4)C3)cc2)sc1C(N)=O
InChIInChI=1S/C26H28F2N4O3S/c1-15(25-31-16(2)23(36-25)24(29)33)17-3-5-19(6-4-17)35-21-9-10-32(13-21)22-8-7-20(12-30-22)34-14-18-11-26(18,27)28/h3-8,12,15,18,21H,9-11,13-14H2,1-2H3,(H2,29,33)/t15-,18?,21+/m0/s1
InChIKeyJVNAFICYFKNKLE-LMONUYQQSA-N
XLogP4.79
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-[(3R)-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-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 140658353) is 2-[(1S)-1-[4-[(3R)-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-[(1S)-1-[4-[(3R)-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-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc([C@@H](C)c2ccc(O[C@@H]3CCN(c4ccc(OCC5CC5(F)F)cn4)C3)cc2)sc1C(N)=O.
What is the InChIKey of 2-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is JVNAFICYFKNKLE-LMONUYQQSA-N. The full InChI is InChI=1S/C26H28F2N4O3S/c1-15(25-31-16(2)23(36-25)24(29)33)17-3-5-19(6-4-17)35-21-9-10-32(13-21)22-8-7-20(12-30-22)34-14-18-11-26(18,27)28/h3-8,12,15,18,21H,9-11,13-14H2,1-2H3,(H2,29,33)/t15-,18?,21+/m0/s1.
What are the key properties of 2-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-[(1S)-1-[4-[(3R)-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 514.60 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-[(3R)-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 140658353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).