(2S,4R)-4-(difluoromethoxy)-N-(1H-indazol-6-ylmethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide

C29H25F2N5O5S — CID 174197284

IUPAC(2S,4R)-4-(difluoromethoxy)-N-(1H-indazol-6-ylmethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(NCC(=O)N1C[C@H](OC(F)F)C[C@H]1C(=O)NCc1ccc2cn[nH]c2c1)c1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C29H25F2N5O5S/c30-29(31)40-19-11-21(28(39)32-12-16-5-6-18-13-34-35-20(18)9-16)36(15-19)26(37)14-33-27(38)17-7-8-25-23(10-17)41-22-3-1-2-4-24(22)42-25/h1-10,13,19,21,29H,11-12,14-15H2,(H,32,39)(H,33,38)(H,34,35)/t19-,21+/m1/s1
InChIKeyLCLCQCMUEHXDQS-CTNGQTDRSA-N
MW593.61 g/mol
LogP4.07
Rot. Bonds8

About (2S,4R)-4-(difluoromethoxy)-N-(1H-indazol-6-ylmethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-4-(difluoromethoxy)-N-(1H-indazol-6-ylmethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide (PubChem CID 174197284) has the molecular formula C29H25F2N5O5S and a molecular weight of 593.61 g/mol. Its IUPAC name is (2S,4R)-4-(difluoromethoxy)-N-(1H-indazol-6-ylmethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(difluoromethoxy)-N-(1H-indazol-6-ylmethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide
PubChem CID174197284
Molecular FormulaC29H25F2N5O5S
Molecular Weight593.61 g/mol
Exact Mass593.15
IUPAC Name(2S,4R)-4-(difluoromethoxy)-N-(1H-indazol-6-ylmethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(NCC(=O)N1C[C@H](OC(F)F)C[C@H]1C(=O)NCc1ccc2cn[nH]c2c1)c1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C29H25F2N5O5S/c30-29(31)40-19-11-21(28(39)32-12-16-5-6-18-13-34-35-20(18)9-16)36(15-19)26(37)14-33-27(38)17-7-8-25-23(10-17)41-22-3-1-2-4-24(22)42-25/h1-10,13,19,21,29H,11-12,14-15H2,(H,32,39)(H,33,38)(H,34,35)/t19-,21+/m1/s1
InChIKeyLCLCQCMUEHXDQS-CTNGQTDRSA-N
XLogP4.07
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.61
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(difluoromethoxy)-N-(1H-indazol-6-ylmethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(difluoromethoxy)-N-(1H-indazol-6-ylmethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide (CID 174197284) is (2S,4R)-4-(difluoromethoxy)-N-(1H-indazol-6-ylmethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(difluoromethoxy)-N-(1H-indazol-6-ylmethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(difluoromethoxy)-N-(1H-indazol-6-ylmethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide is O=C(NCC(=O)N1C[C@H](OC(F)F)C[C@H]1C(=O)NCc1ccc2cn[nH]c2c1)c1ccc2c(c1)Oc1ccccc1S2.
What is the InChIKey of (2S,4R)-4-(difluoromethoxy)-N-(1H-indazol-6-ylmethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is LCLCQCMUEHXDQS-CTNGQTDRSA-N. The full InChI is InChI=1S/C29H25F2N5O5S/c30-29(31)40-19-11-21(28(39)32-12-16-5-6-18-13-34-35-20(18)9-16)36(15-19)26(37)14-33-27(38)17-7-8-25-23(10-17)41-22-3-1-2-4-24(22)42-25/h1-10,13,19,21,29H,11-12,14-15H2,(H,32,39)(H,33,38)(H,34,35)/t19-,21+/m1/s1.
What are the key properties of (2S,4R)-4-(difluoromethoxy)-N-(1H-indazol-6-ylmethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-(difluoromethoxy)-N-(1H-indazol-6-ylmethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 593.61 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(difluoromethoxy)-N-(1H-indazol-6-ylmethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174197284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).