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

C25H26F2N4O3S — CID 91668777

IUPACN-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cncs1)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1
InChIInChI=1S/C25H26F2N4O3S/c1-16(30-24(32)22-12-28-15-35-22)17-2-4-19(5-3-17)34-21-8-9-31(13-21)23-7-6-20(11-29-23)33-14-18-10-25(18,26)27/h2-7,11-12,15-16,18,21H,8-10,13-14H2,1H3,(H,30,32)/t16-,18?,21?/m0/s1
InChIKeyLEFKCKMRNATZKQ-AFJQURTJSA-N
MW500.57 g/mol
LogP4.72
Rot. Bonds9

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

N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 91668777) has the molecular formula C25H26F2N4O3S and a molecular weight of 500.57 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID91668777
Molecular FormulaC25H26F2N4O3S
Molecular Weight500.57 g/mol
Exact Mass500.17
IUPAC NameN-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cncs1)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1
InChIInChI=1S/C25H26F2N4O3S/c1-16(30-24(32)22-12-28-15-35-22)17-2-4-19(5-3-17)34-21-8-9-31(13-21)23-7-6-20(11-29-23)33-14-18-10-25(18,26)27/h2-7,11-12,15-16,18,21H,8-10,13-14H2,1H3,(H,30,32)/t16-,18?,21?/m0/s1
InChIKeyLEFKCKMRNATZKQ-AFJQURTJSA-N
XLogP4.72
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide (CID 91668777) is N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide is C[C@H](NC(=O)c1cncs1)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is LEFKCKMRNATZKQ-AFJQURTJSA-N. The full InChI is InChI=1S/C25H26F2N4O3S/c1-16(30-24(32)22-12-28-15-35-22)17-2-4-19(5-3-17)34-21-8-9-31(13-21)23-7-6-20(11-29-23)33-14-18-10-25(18,26)27/h2-7,11-12,15-16,18,21H,8-10,13-14H2,1H3,(H,30,32)/t16-,18?,21?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 500.57 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91668777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).