methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

C24H29F4N7O4S — CID 51033682

IUPACmethyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cccc(NS(=O)(=O)CCC(F)(F)F)c2F)n1
InChIInChI=1S/C24H29F4N7O4S/c1-14(2)35-13-17(18-8-10-29-22(32-18)30-12-15(3)31-23(36)39-4)21(33-35)16-6-5-7-19(20(16)25)34-40(37,38)11-9-24(26,27)28/h5-8,10,13-15,34H,9,11-12H2,1-4H3,(H,31,36)(H,29,30,32)/t15-/m0/s1
InChIKeyQZUSVJNVRNSDHR-HNNXBMFYSA-N
MW587.60 g/mol
LogP4.58
Rot. Bonds11

About methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 51033682) has the molecular formula C24H29F4N7O4S and a molecular weight of 587.60 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
PubChem CID51033682
Molecular FormulaC24H29F4N7O4S
Molecular Weight587.60 g/mol
Exact Mass587.19
IUPAC Namemethyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cccc(NS(=O)(=O)CCC(F)(F)F)c2F)n1
InChIInChI=1S/C24H29F4N7O4S/c1-14(2)35-13-17(18-8-10-29-22(32-18)30-12-15(3)31-23(36)39-4)21(33-35)16-6-5-7-19(20(16)25)34-40(37,38)11-9-24(26,27)28/h5-8,10,13-15,34H,9,11-12H2,1-4H3,(H,31,36)(H,29,30,32)/t15-/m0/s1
InChIKeyQZUSVJNVRNSDHR-HNNXBMFYSA-N
XLogP4.58
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.60
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 51033682) is methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cccc(NS(=O)(=O)CCC(F)(F)F)c2F)n1.
What is the InChIKey of methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is QZUSVJNVRNSDHR-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H29F4N7O4S/c1-14(2)35-13-17(18-8-10-29-22(32-18)30-12-15(3)31-23(36)39-4)21(33-35)16-6-5-7-19(20(16)25)34-40(37,38)11-9-24(26,27)28/h5-8,10,13-15,34H,9,11-12H2,1-4H3,(H,31,36)(H,29,30,32)/t15-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 587.60 g/mol, XLogP of 4.58, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 51033682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).