5-[5-[3-benzyl-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one

C32H31F2N5O3S — CID 170273872

IUPAC5-[5-[3-benzyl-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
SMILESCc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2ccc(C(C)(F)F)nc2)C1
InChIInChI=1S/C32H31F2N5O3S/c1-22-15-28-24(18-36-39(28)25-9-12-30(40)37(3)20-25)16-27(22)32(17-23-7-5-4-6-8-23)13-14-38(21-32)43(41,42)26-10-11-29(35-19-26)31(2,33)34/h4-12,15-16,18-20H,13-14,17,21H2,1-3H3
InChIKeyNHAXMQMXMQKFFL-UHFFFAOYSA-N
MW603.70 g/mol
LogP5.11
Rot. Bonds7

About 5-[5-[3-benzyl-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one

5-[5-[3-benzyl-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one (PubChem CID 170273872) has the molecular formula C32H31F2N5O3S and a molecular weight of 603.70 g/mol. Its IUPAC name is 5-[5-[3-benzyl-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[5-[3-benzyl-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
PubChem CID170273872
Molecular FormulaC32H31F2N5O3S
Molecular Weight603.70 g/mol
Exact Mass603.21
IUPAC Name5-[5-[3-benzyl-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
SMILESCc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2ccc(C(C)(F)F)nc2)C1
InChIInChI=1S/C32H31F2N5O3S/c1-22-15-28-24(18-36-39(28)25-9-12-30(40)37(3)20-25)16-27(22)32(17-23-7-5-4-6-8-23)13-14-38(21-32)43(41,42)26-10-11-29(35-19-26)31(2,33)34/h4-12,15-16,18-20H,13-14,17,21H2,1-3H3
InChIKeyNHAXMQMXMQKFFL-UHFFFAOYSA-N
XLogP5.11
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.70
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-benzyl-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[5-[3-benzyl-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one (CID 170273872) is 5-[5-[3-benzyl-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[5-[3-benzyl-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[5-[3-benzyl-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one is Cc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2ccc(C(C)(F)F)nc2)C1.
What is the InChIKey of 5-[5-[3-benzyl-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The InChIKey is NHAXMQMXMQKFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N5O3S/c1-22-15-28-24(18-36-39(28)25-9-12-30(40)37(3)20-25)16-27(22)32(17-23-7-5-4-6-8-23)13-14-38(21-32)43(41,42)26-10-11-29(35-19-26)31(2,33)34/h4-12,15-16,18-20H,13-14,17,21H2,1-3H3.
What are the key properties of 5-[5-[3-benzyl-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
5-[5-[3-benzyl-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one has a molecular weight of 603.70 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-benzyl-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 170273872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).