[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methylpiperidin-3-yl]pyrazol-1-yl]-phenylmethanone

C29H37FN6O4S — CID 135305932

IUPAC[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methylpiperidin-3-yl]pyrazol-1-yl]-phenylmethanone
SMILESCC1C(c2nn(C(=O)c3ccccc3)c(N(C)Cc3ccc(CN)cc3)c2F)CCCN1S(=O)(=O)N1CCC(O)C1
InChIInChI=1S/C29H37FN6O4S/c1-20-25(9-6-15-35(20)41(39,40)34-16-14-24(37)19-34)27-26(30)28(33(2)18-22-12-10-21(17-31)11-13-22)36(32-27)29(38)23-7-4-3-5-8-23/h3-5,7-8,10-13,20,24-25,37H,6,9,14-19,31H2,1-2H3
InChIKeyUSYIRISYUPFSMI-UHFFFAOYSA-N
MW584.72 g/mol
LogP2.69
Rot. Bonds8

About [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methylpiperidin-3-yl]pyrazol-1-yl]-phenylmethanone

[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methylpiperidin-3-yl]pyrazol-1-yl]-phenylmethanone (PubChem CID 135305932) has the molecular formula C29H37FN6O4S and a molecular weight of 584.72 g/mol. Its IUPAC name is [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methylpiperidin-3-yl]pyrazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methylpiperidin-3-yl]pyrazol-1-yl]-phenylmethanone
PubChem CID135305932
Molecular FormulaC29H37FN6O4S
Molecular Weight584.72 g/mol
Exact Mass584.26
IUPAC Name[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methylpiperidin-3-yl]pyrazol-1-yl]-phenylmethanone
SMILESCC1C(c2nn(C(=O)c3ccccc3)c(N(C)Cc3ccc(CN)cc3)c2F)CCCN1S(=O)(=O)N1CCC(O)C1
InChIInChI=1S/C29H37FN6O4S/c1-20-25(9-6-15-35(20)41(39,40)34-16-14-24(37)19-34)27-26(30)28(33(2)18-22-12-10-21(17-31)11-13-22)36(32-27)29(38)23-7-4-3-5-8-23/h3-5,7-8,10-13,20,24-25,37H,6,9,14-19,31H2,1-2H3
InChIKeyUSYIRISYUPFSMI-UHFFFAOYSA-N
XLogP2.69
TPSA125.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methylpiperidin-3-yl]pyrazol-1-yl]-phenylmethanone?
The IUPAC name of [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methylpiperidin-3-yl]pyrazol-1-yl]-phenylmethanone (CID 135305932) is [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methylpiperidin-3-yl]pyrazol-1-yl]-phenylmethanone.
What is the SMILES notation for [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methylpiperidin-3-yl]pyrazol-1-yl]-phenylmethanone?
The canonical SMILES for [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methylpiperidin-3-yl]pyrazol-1-yl]-phenylmethanone is CC1C(c2nn(C(=O)c3ccccc3)c(N(C)Cc3ccc(CN)cc3)c2F)CCCN1S(=O)(=O)N1CCC(O)C1.
What is the InChIKey of [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methylpiperidin-3-yl]pyrazol-1-yl]-phenylmethanone?
The InChIKey is USYIRISYUPFSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O4S/c1-20-25(9-6-15-35(20)41(39,40)34-16-14-24(37)19-34)27-26(30)28(33(2)18-22-12-10-21(17-31)11-13-22)36(32-27)29(38)23-7-4-3-5-8-23/h3-5,7-8,10-13,20,24-25,37H,6,9,14-19,31H2,1-2H3.
What are the key properties of [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methylpiperidin-3-yl]pyrazol-1-yl]-phenylmethanone?
[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methylpiperidin-3-yl]pyrazol-1-yl]-phenylmethanone has a molecular weight of 584.72 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-4-fluoro-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methylpiperidin-3-yl]pyrazol-1-yl]-phenylmethanone is sourced from PubChem (CID 135305932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).