[(2S)-1-[[4-[3-[3-(cyclopropylsulfonylamino)-2,5-difluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid

C24H29F2N7O4S — CID 90113569

IUPAC[(2S)-1-[[4-[3-[3-(cyclopropylsulfonylamino)-2,5-difluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid
SMILESCC(C)n1cc(-c2ccnc(NC[C@H](C)N(C)C(=O)O)n2)c(-c2cc(F)cc(NS(=O)(=O)C3CC3)c2F)n1
InChIInChI=1S/C24H29F2N7O4S/c1-13(2)33-12-18(19-7-8-27-23(29-19)28-11-14(3)32(4)24(34)35)22(30-33)17-9-15(25)10-20(21(17)26)31-38(36,37)16-5-6-16/h7-10,12-14,16,31H,5-6,11H2,1-4H3,(H,34,35)(H,27,28,29)/t14-/m0/s1
InChIKeyMCBLPEDFXWOYMN-AWEZNQCLSA-N
MW549.60 g/mol
LogP4.18
Rot. Bonds10

About [(2S)-1-[[4-[3-[3-(cyclopropylsulfonylamino)-2,5-difluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid

[(2S)-1-[[4-[3-[3-(cyclopropylsulfonylamino)-2,5-difluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid (PubChem CID 90113569) has the molecular formula C24H29F2N7O4S and a molecular weight of 549.60 g/mol. Its IUPAC name is [(2S)-1-[[4-[3-[3-(cyclopropylsulfonylamino)-2,5-difluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[4-[3-[3-(cyclopropylsulfonylamino)-2,5-difluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid
PubChem CID90113569
Molecular FormulaC24H29F2N7O4S
Molecular Weight549.60 g/mol
Exact Mass549.20
IUPAC Name[(2S)-1-[[4-[3-[3-(cyclopropylsulfonylamino)-2,5-difluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid
SMILESCC(C)n1cc(-c2ccnc(NC[C@H](C)N(C)C(=O)O)n2)c(-c2cc(F)cc(NS(=O)(=O)C3CC3)c2F)n1
InChIInChI=1S/C24H29F2N7O4S/c1-13(2)33-12-18(19-7-8-27-23(29-19)28-11-14(3)32(4)24(34)35)22(30-33)17-9-15(25)10-20(21(17)26)31-38(36,37)16-5-6-16/h7-10,12-14,16,31H,5-6,11H2,1-4H3,(H,34,35)(H,27,28,29)/t14-/m0/s1
InChIKeyMCBLPEDFXWOYMN-AWEZNQCLSA-N
XLogP4.18
TPSA142.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.60
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-[[4-[3-[3-(cyclopropylsulfonylamino)-2,5-difluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-[3-[3-(cyclopropylsulfonylamino)-2,5-difluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[[4-[3-[3-(cyclopropylsulfonylamino)-2,5-difluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid (CID 90113569) is [(2S)-1-[[4-[3-[3-(cyclopropylsulfonylamino)-2,5-difluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[[4-[3-[3-(cyclopropylsulfonylamino)-2,5-difluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[[4-[3-[3-(cyclopropylsulfonylamino)-2,5-difluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid is CC(C)n1cc(-c2ccnc(NC[C@H](C)N(C)C(=O)O)n2)c(-c2cc(F)cc(NS(=O)(=O)C3CC3)c2F)n1.
What is the InChIKey of [(2S)-1-[[4-[3-[3-(cyclopropylsulfonylamino)-2,5-difluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid?
The InChIKey is MCBLPEDFXWOYMN-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H29F2N7O4S/c1-13(2)33-12-18(19-7-8-27-23(29-19)28-11-14(3)32(4)24(34)35)22(30-33)17-9-15(25)10-20(21(17)26)31-38(36,37)16-5-6-16/h7-10,12-14,16,31H,5-6,11H2,1-4H3,(H,34,35)(H,27,28,29)/t14-/m0/s1.
What are the key properties of [(2S)-1-[[4-[3-[3-(cyclopropylsulfonylamino)-2,5-difluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid?
[(2S)-1-[[4-[3-[3-(cyclopropylsulfonylamino)-2,5-difluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid has a molecular weight of 549.60 g/mol, XLogP of 4.18, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[4-[3-[3-(cyclopropylsulfonylamino)-2,5-difluorophenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 90113569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).