N-[(2S)-2,3-dihydroxypropyl]-7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-2H-indazole-3-carboxamide

C24H21F3N4O6S — CID 167551793

IUPACN-[(2S)-2,3-dihydroxypropyl]-7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-2H-indazole-3-carboxamide
SMILESCOc1ncc(F)cc1S(=O)(=O)Cc1cccc(-c2ccc3c(C(=O)NC[C@H](O)CO)[nH]nc3c2F)c1F
InChIInChI=1S/C24H21F3N4O6S/c1-37-24-18(7-13(25)8-29-24)38(35,36)11-12-3-2-4-15(19(12)26)16-5-6-17-21(20(16)27)30-31-22(17)23(34)28-9-14(33)10-32/h2-8,14,32-33H,9-11H2,1H3,(H,28,34)(H,30,31)/t14-/m0/s1
InChIKeyCMRBGRFZYYUDSU-AWEZNQCLSA-N
MW550.52 g/mol
LogP2.11
Rot. Bonds9

About N-[(2S)-2,3-dihydroxypropyl]-7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-2H-indazole-3-carboxamide

N-[(2S)-2,3-dihydroxypropyl]-7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-2H-indazole-3-carboxamide (PubChem CID 167551793) has the molecular formula C24H21F3N4O6S and a molecular weight of 550.52 g/mol. Its IUPAC name is N-[(2S)-2,3-dihydroxypropyl]-7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-2H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2,3-dihydroxypropyl]-7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-2H-indazole-3-carboxamide
PubChem CID167551793
Molecular FormulaC24H21F3N4O6S
Molecular Weight550.52 g/mol
Exact Mass550.11
IUPAC NameN-[(2S)-2,3-dihydroxypropyl]-7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-2H-indazole-3-carboxamide
SMILESCOc1ncc(F)cc1S(=O)(=O)Cc1cccc(-c2ccc3c(C(=O)NC[C@H](O)CO)[nH]nc3c2F)c1F
InChIInChI=1S/C24H21F3N4O6S/c1-37-24-18(7-13(25)8-29-24)38(35,36)11-12-3-2-4-15(19(12)26)16-5-6-17-21(20(16)27)30-31-22(17)23(34)28-9-14(33)10-32/h2-8,14,32-33H,9-11H2,1H3,(H,28,34)(H,30,31)/t14-/m0/s1
InChIKeyCMRBGRFZYYUDSU-AWEZNQCLSA-N
XLogP2.11
TPSA154.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.52
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2,3-dihydroxypropyl]-7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-2H-indazole-3-carboxamide?
The IUPAC name of N-[(2S)-2,3-dihydroxypropyl]-7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-2H-indazole-3-carboxamide (CID 167551793) is N-[(2S)-2,3-dihydroxypropyl]-7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-2H-indazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-2,3-dihydroxypropyl]-7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-2H-indazole-3-carboxamide?
The canonical SMILES for N-[(2S)-2,3-dihydroxypropyl]-7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-2H-indazole-3-carboxamide is COc1ncc(F)cc1S(=O)(=O)Cc1cccc(-c2ccc3c(C(=O)NC[C@H](O)CO)[nH]nc3c2F)c1F.
What is the InChIKey of N-[(2S)-2,3-dihydroxypropyl]-7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-2H-indazole-3-carboxamide?
The InChIKey is CMRBGRFZYYUDSU-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H21F3N4O6S/c1-37-24-18(7-13(25)8-29-24)38(35,36)11-12-3-2-4-15(19(12)26)16-5-6-17-21(20(16)27)30-31-22(17)23(34)28-9-14(33)10-32/h2-8,14,32-33H,9-11H2,1H3,(H,28,34)(H,30,31)/t14-/m0/s1.
What are the key properties of N-[(2S)-2,3-dihydroxypropyl]-7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-2H-indazole-3-carboxamide?
N-[(2S)-2,3-dihydroxypropyl]-7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-2H-indazole-3-carboxamide has a molecular weight of 550.52 g/mol, XLogP of 2.11, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2,3-dihydroxypropyl]-7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-2H-indazole-3-carboxamide is sourced from PubChem (CID 167551793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).