N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide

C31H25F3N6O3S — CID 169134069

IUPACN-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)N[C@H](C)c1cc(-c2nc(-c3cc4cnn(C)c4cc3F)c3ccsc3c2-c2c(F)cc(F)cc2OCCO)n[nH]1
InChIInChI=1S/C31H25F3N6O3S/c1-4-26(42)36-15(2)22-13-23(39-38-22)30-28(27-21(34)10-17(32)11-25(27)43-7-6-41)31-18(5-8-44-31)29(37-30)19-9-16-14-35-40(3)24(16)12-20(19)33/h4-5,8-15,41H,1,6-7H2,2-3H3,(H,36,42)(H,38,39)/t15-/m1/s1
InChIKeyWAWWIMYCDXWTNC-OAHLLOKOSA-N
MW618.64 g/mol
LogP6.06
Rot. Bonds9

About N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide

N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide (PubChem CID 169134069) has the molecular formula C31H25F3N6O3S and a molecular weight of 618.64 g/mol. Its IUPAC name is N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
PubChem CID169134069
Molecular FormulaC31H25F3N6O3S
Molecular Weight618.64 g/mol
Exact Mass618.17
IUPAC NameN-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)N[C@H](C)c1cc(-c2nc(-c3cc4cnn(C)c4cc3F)c3ccsc3c2-c2c(F)cc(F)cc2OCCO)n[nH]1
InChIInChI=1S/C31H25F3N6O3S/c1-4-26(42)36-15(2)22-13-23(39-38-22)30-28(27-21(34)10-17(32)11-25(27)43-7-6-41)31-18(5-8-44-31)29(37-30)19-9-16-14-35-40(3)24(16)12-20(19)33/h4-5,8-15,41H,1,6-7H2,2-3H3,(H,36,42)(H,38,39)/t15-/m1/s1
InChIKeyWAWWIMYCDXWTNC-OAHLLOKOSA-N
XLogP6.06
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.64
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide?
The IUPAC name of N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide (CID 169134069) is N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide.
What is the SMILES notation for N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide?
The canonical SMILES for N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide is C=CC(=O)N[C@H](C)c1cc(-c2nc(-c3cc4cnn(C)c4cc3F)c3ccsc3c2-c2c(F)cc(F)cc2OCCO)n[nH]1.
What is the InChIKey of N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide?
The InChIKey is WAWWIMYCDXWTNC-OAHLLOKOSA-N. The full InChI is InChI=1S/C31H25F3N6O3S/c1-4-26(42)36-15(2)22-13-23(39-38-22)30-28(27-21(34)10-17(32)11-25(27)43-7-6-41)31-18(5-8-44-31)29(37-30)19-9-16-14-35-40(3)24(16)12-20(19)33/h4-5,8-15,41H,1,6-7H2,2-3H3,(H,36,42)(H,38,39)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide?
N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide has a molecular weight of 618.64 g/mol, XLogP of 6.06, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(6-fluoro-1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 169134069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).