(2S)-N-[(1R)-1-[3-[7-[(3E,5E)-4,6-difluoro-2-(2-methoxyethoxy)hexa-1,3,5-trien-3-yl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]-2,3-dihydroxypropanamide

C32H32F2N6O5S — CID 174101057

IUPAC(2S)-N-[(1R)-1-[3-[7-[(3E,5E)-4,6-difluoro-2-(2-methoxyethoxy)hexa-1,3,5-trien-3-yl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]-2,3-dihydroxypropanamide
SMILESC=C(OCCOC)/C(=C(F)\C=C\F)c1c(-c2cc([C@@H](C)NC(=O)[C@@H](O)CO)[nH]n2)nc(-c2ccc3c(cnn3C)c2)c2ccsc12
InChIInChI=1S/C32H32F2N6O5S/c1-17(36-32(43)26(42)16-41)23-14-24(39-38-23)30-28(27(22(34)7-9-33)18(2)45-11-10-44-4)31-21(8-12-46-31)29(37-30)19-5-6-25-20(13-19)15-35-40(25)3/h5-9,12-15,17,26,41-42H,2,10-11,16H2,1,3-4H3,(H,36,43)(H,38,39)/b9-7+,27-22-/t17-,26+/m1/s1
InChIKeyBHIMEMSNDVGMRZ-HERKZARASA-N
MW650.71 g/mol
LogP5.11
Rot. Bonds13

About (2S)-N-[(1R)-1-[3-[7-[(3E,5E)-4,6-difluoro-2-(2-methoxyethoxy)hexa-1,3,5-trien-3-yl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]-2,3-dihydroxypropanamide

(2S)-N-[(1R)-1-[3-[7-[(3E,5E)-4,6-difluoro-2-(2-methoxyethoxy)hexa-1,3,5-trien-3-yl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]-2,3-dihydroxypropanamide (PubChem CID 174101057) has the molecular formula C32H32F2N6O5S and a molecular weight of 650.71 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-[3-[7-[(3E,5E)-4,6-difluoro-2-(2-methoxyethoxy)hexa-1,3,5-trien-3-yl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]-2,3-dihydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-[3-[7-[(3E,5E)-4,6-difluoro-2-(2-methoxyethoxy)hexa-1,3,5-trien-3-yl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]-2,3-dihydroxypropanamide
PubChem CID174101057
Molecular FormulaC32H32F2N6O5S
Molecular Weight650.71 g/mol
Exact Mass650.21
IUPAC Name(2S)-N-[(1R)-1-[3-[7-[(3E,5E)-4,6-difluoro-2-(2-methoxyethoxy)hexa-1,3,5-trien-3-yl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]-2,3-dihydroxypropanamide
SMILESC=C(OCCOC)/C(=C(F)\C=C\F)c1c(-c2cc([C@@H](C)NC(=O)[C@@H](O)CO)[nH]n2)nc(-c2ccc3c(cnn3C)c2)c2ccsc12
InChIInChI=1S/C32H32F2N6O5S/c1-17(36-32(43)26(42)16-41)23-14-24(39-38-23)30-28(27(22(34)7-9-33)18(2)45-11-10-44-4)31-21(8-12-46-31)29(37-30)19-5-6-25-20(13-19)15-35-40(25)3/h5-9,12-15,17,26,41-42H,2,10-11,16H2,1,3-4H3,(H,36,43)(H,38,39)/b9-7+,27-22-/t17-,26+/m1/s1
InChIKeyBHIMEMSNDVGMRZ-HERKZARASA-N
XLogP5.11
TPSA147.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.71
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-[3-[7-[(3E,5E)-4,6-difluoro-2-(2-methoxyethoxy)hexa-1,3,5-trien-3-yl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]-2,3-dihydroxypropanamide?
The IUPAC name of (2S)-N-[(1R)-1-[3-[7-[(3E,5E)-4,6-difluoro-2-(2-methoxyethoxy)hexa-1,3,5-trien-3-yl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]-2,3-dihydroxypropanamide (CID 174101057) is (2S)-N-[(1R)-1-[3-[7-[(3E,5E)-4,6-difluoro-2-(2-methoxyethoxy)hexa-1,3,5-trien-3-yl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]-2,3-dihydroxypropanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-[3-[7-[(3E,5E)-4,6-difluoro-2-(2-methoxyethoxy)hexa-1,3,5-trien-3-yl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]-2,3-dihydroxypropanamide?
The canonical SMILES for (2S)-N-[(1R)-1-[3-[7-[(3E,5E)-4,6-difluoro-2-(2-methoxyethoxy)hexa-1,3,5-trien-3-yl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]-2,3-dihydroxypropanamide is C=C(OCCOC)/C(=C(F)\C=C\F)c1c(-c2cc([C@@H](C)NC(=O)[C@@H](O)CO)[nH]n2)nc(-c2ccc3c(cnn3C)c2)c2ccsc12.
What is the InChIKey of (2S)-N-[(1R)-1-[3-[7-[(3E,5E)-4,6-difluoro-2-(2-methoxyethoxy)hexa-1,3,5-trien-3-yl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]-2,3-dihydroxypropanamide?
The InChIKey is BHIMEMSNDVGMRZ-HERKZARASA-N. The full InChI is InChI=1S/C32H32F2N6O5S/c1-17(36-32(43)26(42)16-41)23-14-24(39-38-23)30-28(27(22(34)7-9-33)18(2)45-11-10-44-4)31-21(8-12-46-31)29(37-30)19-5-6-25-20(13-19)15-35-40(25)3/h5-9,12-15,17,26,41-42H,2,10-11,16H2,1,3-4H3,(H,36,43)(H,38,39)/b9-7+,27-22-/t17-,26+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-[3-[7-[(3E,5E)-4,6-difluoro-2-(2-methoxyethoxy)hexa-1,3,5-trien-3-yl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]-2,3-dihydroxypropanamide?
(2S)-N-[(1R)-1-[3-[7-[(3E,5E)-4,6-difluoro-2-(2-methoxyethoxy)hexa-1,3,5-trien-3-yl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]-2,3-dihydroxypropanamide has a molecular weight of 650.71 g/mol, XLogP of 5.11, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-[3-[7-[(3E,5E)-4,6-difluoro-2-(2-methoxyethoxy)hexa-1,3,5-trien-3-yl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]-2,3-dihydroxypropanamide is sourced from PubChem (CID 174101057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).