cyclopropylmethyl-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid

C19H21F3N4O3S — CID 172679972

IUPACcyclopropylmethyl-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(N(CC4CC4)C(=O)O)C3)nc12
InChIInChI=1S/C19H21F3N4O3S/c1-23-17(27)12-9-30-16-13(19(20,21)22)6-14(24-15(12)16)25-5-4-11(8-25)26(18(28)29)7-10-2-3-10/h6,9-11H,2-5,7-8H2,1H3,(H,23,27)(H,28,29)
InChIKeyAGJXYUBHQDNPDQ-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.64
Rot. Bonds5

About cyclopropylmethyl-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid

cyclopropylmethyl-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid (PubChem CID 172679972) has the molecular formula C19H21F3N4O3S and a molecular weight of 442.46 g/mol. Its IUPAC name is cyclopropylmethyl-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Namecyclopropylmethyl-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid
PubChem CID172679972
Molecular FormulaC19H21F3N4O3S
Molecular Weight442.46 g/mol
Exact Mass442.13
IUPAC Namecyclopropylmethyl-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(N(CC4CC4)C(=O)O)C3)nc12
InChIInChI=1S/C19H21F3N4O3S/c1-23-17(27)12-9-30-16-13(19(20,21)22)6-14(24-15(12)16)25-5-4-11(8-25)26(18(28)29)7-10-2-3-10/h6,9-11H,2-5,7-8H2,1H3,(H,23,27)(H,28,29)
InChIKeyAGJXYUBHQDNPDQ-UHFFFAOYSA-N
XLogP3.64
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of cyclopropylmethyl-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid (CID 172679972) is cyclopropylmethyl-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for cyclopropylmethyl-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for cyclopropylmethyl-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid is CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(N(CC4CC4)C(=O)O)C3)nc12.
What is the InChIKey of cyclopropylmethyl-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is AGJXYUBHQDNPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3S/c1-23-17(27)12-9-30-16-13(19(20,21)22)6-14(24-15(12)16)25-5-4-11(8-25)26(18(28)29)7-10-2-3-10/h6,9-11H,2-5,7-8H2,1H3,(H,23,27)(H,28,29).
What are the key properties of cyclopropylmethyl-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid?
cyclopropylmethyl-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 442.46 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 172679972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).