N-[(3S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfonamide

C25H29FN6O2S — CID 163693397

IUPACN-[(3S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfonamide
SMILESCCCn1cc(S(=O)(=O)N(C)[C@H]2CCN(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cn1
InChIInChI=1S/C25H29FN6O2S/c1-4-10-31-17-23(15-27-31)35(33,34)29(3)22-9-11-30(16-22)24-13-19-14-28-32(25(19)12-18(24)2)21-7-5-20(26)6-8-21/h5-8,12-15,17,22H,4,9-11,16H2,1-3H3/t22-/m0/s1
InChIKeyJUXBXAJUOSRMGE-QFIPXVFZSA-N
MW496.61 g/mol
LogP3.98
Rot. Bonds7

About N-[(3S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfonamide

N-[(3S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfonamide (PubChem CID 163693397) has the molecular formula C25H29FN6O2S and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[(3S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfonamide
PubChem CID163693397
Molecular FormulaC25H29FN6O2S
Molecular Weight496.61 g/mol
Exact Mass496.21
IUPAC NameN-[(3S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfonamide
SMILESCCCn1cc(S(=O)(=O)N(C)[C@H]2CCN(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cn1
InChIInChI=1S/C25H29FN6O2S/c1-4-10-31-17-23(15-27-31)35(33,34)29(3)22-9-11-30(16-22)24-13-19-14-28-32(25(19)12-18(24)2)21-7-5-20(26)6-8-21/h5-8,12-15,17,22H,4,9-11,16H2,1-3H3/t22-/m0/s1
InChIKeyJUXBXAJUOSRMGE-QFIPXVFZSA-N
XLogP3.98
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfonamide?
The IUPAC name of N-[(3S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfonamide (CID 163693397) is N-[(3S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(3S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(3S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfonamide is CCCn1cc(S(=O)(=O)N(C)[C@H]2CCN(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cn1.
What is the InChIKey of N-[(3S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfonamide?
The InChIKey is JUXBXAJUOSRMGE-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29FN6O2S/c1-4-10-31-17-23(15-27-31)35(33,34)29(3)22-9-11-30(16-22)24-13-19-14-28-32(25(19)12-18(24)2)21-7-5-20(26)6-8-21/h5-8,12-15,17,22H,4,9-11,16H2,1-3H3/t22-/m0/s1.
What are the key properties of N-[(3S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfonamide?
N-[(3S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfonamide has a molecular weight of 496.61 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-3-yl]-N-methyl-1-propylpyrazole-4-sulfonamide is sourced from PubChem (CID 163693397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).