N-(3,4-difluorophenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]-1H-indazol-3-amine

C18H17F2N3O3S — CID 157240733

IUPACN-(3,4-difluorophenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]-1H-indazol-3-amine
SMILESO=S(=O)(C[C@H]1CCOC1)c1ccc2[nH]nc(Nc3ccc(F)c(F)c3)c2c1
InChIInChI=1S/C18H17F2N3O3S/c19-15-3-1-12(7-16(15)20)21-18-14-8-13(2-4-17(14)22-23-18)27(24,25)10-11-5-6-26-9-11/h1-4,7-8,11H,5-6,9-10H2,(H2,21,22,23)/t11-/m0/s1
InChIKeySXOBEGVXPDDTTH-NSHDSACASA-N
MW393.42 g/mol
LogP3.39
Rot. Bonds5

About N-(3,4-difluorophenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]-1H-indazol-3-amine

N-(3,4-difluorophenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]-1H-indazol-3-amine (PubChem CID 157240733) has the molecular formula C18H17F2N3O3S and a molecular weight of 393.42 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]-1H-indazol-3-amine.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]-1H-indazol-3-amine
PubChem CID157240733
Molecular FormulaC18H17F2N3O3S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC NameN-(3,4-difluorophenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]-1H-indazol-3-amine
SMILESO=S(=O)(C[C@H]1CCOC1)c1ccc2[nH]nc(Nc3ccc(F)c(F)c3)c2c1
InChIInChI=1S/C18H17F2N3O3S/c19-15-3-1-12(7-16(15)20)21-18-14-8-13(2-4-17(14)22-23-18)27(24,25)10-11-5-6-26-9-11/h1-4,7-8,11H,5-6,9-10H2,(H2,21,22,23)/t11-/m0/s1
InChIKeySXOBEGVXPDDTTH-NSHDSACASA-N
XLogP3.39
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]-1H-indazol-3-amine?
The IUPAC name of N-(3,4-difluorophenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]-1H-indazol-3-amine (CID 157240733) is N-(3,4-difluorophenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]-1H-indazol-3-amine.
What is the SMILES notation for N-(3,4-difluorophenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]-1H-indazol-3-amine?
The canonical SMILES for N-(3,4-difluorophenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]-1H-indazol-3-amine is O=S(=O)(C[C@H]1CCOC1)c1ccc2[nH]nc(Nc3ccc(F)c(F)c3)c2c1.
What is the InChIKey of N-(3,4-difluorophenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]-1H-indazol-3-amine?
The InChIKey is SXOBEGVXPDDTTH-NSHDSACASA-N. The full InChI is InChI=1S/C18H17F2N3O3S/c19-15-3-1-12(7-16(15)20)21-18-14-8-13(2-4-17(14)22-23-18)27(24,25)10-11-5-6-26-9-11/h1-4,7-8,11H,5-6,9-10H2,(H2,21,22,23)/t11-/m0/s1.
What are the key properties of N-(3,4-difluorophenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]-1H-indazol-3-amine?
N-(3,4-difluorophenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]-1H-indazol-3-amine has a molecular weight of 393.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]-1H-indazol-3-amine is sourced from PubChem (CID 157240733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).