(2S,4R)-4-(difluoromethoxy)-1-[2-[(6-fluorophenoxathiine-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

C29H24F3N5O5S — CID 174197470

IUPAC(2S,4R)-4-(difluoromethoxy)-1-[2-[(6-fluorophenoxathiine-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(=O)N1C[C@H](OC(F)F)C[C@H]1C(=O)NCc1cc2cnccc2[nH]1)c1ccc2c(c1)Oc1c(F)cccc1S2
InChIInChI=1S/C29H24F3N5O5S/c30-19-2-1-3-24-26(19)42-22-9-15(4-5-23(22)43-24)27(39)35-13-25(38)37-14-18(41-29(31)32)10-21(37)28(40)34-12-17-8-16-11-33-7-6-20(16)36-17/h1-9,11,18,21,29,36H,10,12-14H2,(H,34,40)(H,35,39)/t18-,21+/m1/s1
InChIKeyRLPDUKNOZPICMP-NQIIRXRSSA-N
MW611.60 g/mol
LogP4.21
Rot. Bonds8

About (2S,4R)-4-(difluoromethoxy)-1-[2-[(6-fluorophenoxathiine-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

(2S,4R)-4-(difluoromethoxy)-1-[2-[(6-fluorophenoxathiine-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 174197470) has the molecular formula C29H24F3N5O5S and a molecular weight of 611.60 g/mol. Its IUPAC name is (2S,4R)-4-(difluoromethoxy)-1-[2-[(6-fluorophenoxathiine-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(difluoromethoxy)-1-[2-[(6-fluorophenoxathiine-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID174197470
Molecular FormulaC29H24F3N5O5S
Molecular Weight611.60 g/mol
Exact Mass611.15
IUPAC Name(2S,4R)-4-(difluoromethoxy)-1-[2-[(6-fluorophenoxathiine-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(=O)N1C[C@H](OC(F)F)C[C@H]1C(=O)NCc1cc2cnccc2[nH]1)c1ccc2c(c1)Oc1c(F)cccc1S2
InChIInChI=1S/C29H24F3N5O5S/c30-19-2-1-3-24-26(19)42-22-9-15(4-5-23(22)43-24)27(39)35-13-25(38)37-14-18(41-29(31)32)10-21(37)28(40)34-12-17-8-16-11-33-7-6-20(16)36-17/h1-9,11,18,21,29,36H,10,12-14H2,(H,34,40)(H,35,39)/t18-,21+/m1/s1
InChIKeyRLPDUKNOZPICMP-NQIIRXRSSA-N
XLogP4.21
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.60
LogP ≤ 54.21
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)-1-[2-[(6-fluorophenoxathiine-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(difluoromethoxy)-1-[2-[(6-fluorophenoxathiine-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (CID 174197470) is (2S,4R)-4-(difluoromethoxy)-1-[2-[(6-fluorophenoxathiine-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(difluoromethoxy)-1-[2-[(6-fluorophenoxathiine-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(difluoromethoxy)-1-[2-[(6-fluorophenoxathiine-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is O=C(NCC(=O)N1C[C@H](OC(F)F)C[C@H]1C(=O)NCc1cc2cnccc2[nH]1)c1ccc2c(c1)Oc1c(F)cccc1S2.
What is the InChIKey of (2S,4R)-4-(difluoromethoxy)-1-[2-[(6-fluorophenoxathiine-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is RLPDUKNOZPICMP-NQIIRXRSSA-N. The full InChI is InChI=1S/C29H24F3N5O5S/c30-19-2-1-3-24-26(19)42-22-9-15(4-5-23(22)43-24)27(39)35-13-25(38)37-14-18(41-29(31)32)10-21(37)28(40)34-12-17-8-16-11-33-7-6-20(16)36-17/h1-9,11,18,21,29,36H,10,12-14H2,(H,34,40)(H,35,39)/t18-,21+/m1/s1.
What are the key properties of (2S,4R)-4-(difluoromethoxy)-1-[2-[(6-fluorophenoxathiine-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(difluoromethoxy)-1-[2-[(6-fluorophenoxathiine-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 611.60 g/mol, XLogP of 4.21, 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)-1-[2-[(6-fluorophenoxathiine-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 174197470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).