[(3R)-4-[[7-[4-(fluoromethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone

C22H22FN7O3S — CID 24748779

IUPAC[(3R)-4-[[7-[4-(fluoromethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3cc(CF)nn3)nccc12
InChIInChI=1S/C22H22FN7O3S/c1-15-13-28(22(31)16-5-3-2-4-6-16)9-10-30(15)34(32,33)19-12-25-20-18(19)7-8-24-21(20)29-14-17(11-23)26-27-29/h2-8,12,14-15,25H,9-11,13H2,1H3/t15-/m1/s1
InChIKeyHUZFIDHFHZMOAP-OAHLLOKOSA-N
MW483.53 g/mol
LogP2.15
Rot. Bonds5

About [(3R)-4-[[7-[4-(fluoromethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone

[(3R)-4-[[7-[4-(fluoromethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 24748779) has the molecular formula C22H22FN7O3S and a molecular weight of 483.53 g/mol. Its IUPAC name is [(3R)-4-[[7-[4-(fluoromethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R)-4-[[7-[4-(fluoromethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone
PubChem CID24748779
Molecular FormulaC22H22FN7O3S
Molecular Weight483.53 g/mol
Exact Mass483.15
IUPAC Name[(3R)-4-[[7-[4-(fluoromethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3cc(CF)nn3)nccc12
InChIInChI=1S/C22H22FN7O3S/c1-15-13-28(22(31)16-5-3-2-4-6-16)9-10-30(15)34(32,33)19-12-25-20-18(19)7-8-24-21(20)29-14-17(11-23)26-27-29/h2-8,12,14-15,25H,9-11,13H2,1H3/t15-/m1/s1
InChIKeyHUZFIDHFHZMOAP-OAHLLOKOSA-N
XLogP2.15
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[[7-[4-(fluoromethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [(3R)-4-[[7-[4-(fluoromethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone (CID 24748779) is [(3R)-4-[[7-[4-(fluoromethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-4-[[7-[4-(fluoromethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(3R)-4-[[7-[4-(fluoromethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone is C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3cc(CF)nn3)nccc12.
What is the InChIKey of [(3R)-4-[[7-[4-(fluoromethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
The InChIKey is HUZFIDHFHZMOAP-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22FN7O3S/c1-15-13-28(22(31)16-5-3-2-4-6-16)9-10-30(15)34(32,33)19-12-25-20-18(19)7-8-24-21(20)29-14-17(11-23)26-27-29/h2-8,12,14-15,25H,9-11,13H2,1H3/t15-/m1/s1.
What are the key properties of [(3R)-4-[[7-[4-(fluoromethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
[(3R)-4-[[7-[4-(fluoromethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone has a molecular weight of 483.53 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-[[7-[4-(fluoromethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 24748779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).