2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide

C27H20F6N6O — CID 89351007

IUPAC2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide
SMILESO=C(Cn1nc(C(F)F)cc1C(F)F)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cnc2[nH]ccc2c1
InChIInChI=1S/C27H20F6N6O/c28-17-6-14(7-18(29)10-17)8-20(37-23(40)13-39-22(26(32)33)11-21(38-39)25(30)31)24-19(2-1-4-34-24)16-9-15-3-5-35-27(15)36-12-16/h1-7,9-12,20,25-26H,8,13H2,(H,35,36)(H,37,40)/t20-/m0/s1
InChIKeyJKEMSEYDPOJWAR-FQEVSTJZSA-N
MW558.49 g/mol
LogP6.07
Rot. Bonds9

About 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide (PubChem CID 89351007) has the molecular formula C27H20F6N6O and a molecular weight of 558.49 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide
PubChem CID89351007
Molecular FormulaC27H20F6N6O
Molecular Weight558.49 g/mol
Exact Mass558.16
IUPAC Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide
SMILESO=C(Cn1nc(C(F)F)cc1C(F)F)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cnc2[nH]ccc2c1
InChIInChI=1S/C27H20F6N6O/c28-17-6-14(7-18(29)10-17)8-20(37-23(40)13-39-22(26(32)33)11-21(38-39)25(30)31)24-19(2-1-4-34-24)16-9-15-3-5-35-27(15)36-12-16/h1-7,9-12,20,25-26H,8,13H2,(H,35,36)(H,37,40)/t20-/m0/s1
InChIKeyJKEMSEYDPOJWAR-FQEVSTJZSA-N
XLogP6.07
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.49
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide?
The IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide (CID 89351007) is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide.
What is the SMILES notation for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide?
The canonical SMILES for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide is O=C(Cn1nc(C(F)F)cc1C(F)F)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cnc2[nH]ccc2c1.
What is the InChIKey of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide?
The InChIKey is JKEMSEYDPOJWAR-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H20F6N6O/c28-17-6-14(7-18(29)10-17)8-20(37-23(40)13-39-22(26(32)33)11-21(38-39)25(30)31)24-19(2-1-4-34-24)16-9-15-3-5-35-27(15)36-12-16/h1-7,9-12,20,25-26H,8,13H2,(H,35,36)(H,37,40)/t20-/m0/s1.
What are the key properties of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide?
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 558.49 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 89351007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).