(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide

C19H23F2N5O — CID 165078607

IUPAC(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide
SMILESCC[C@@H]1CN(C(=O)NCC(C)(F)F)C[C@@H]1c1cnc2cnc3c(n12)C=CC3
InChIInChI=1S/C19H23F2N5O/c1-3-12-9-25(18(27)24-11-19(2,20)21)10-13(12)16-7-23-17-8-22-14-5-4-6-15(14)26(16)17/h4,6-8,12-13H,3,5,9-11H2,1-2H3,(H,24,27)/t12-,13+/m1/s1
InChIKeyUSXMJMXEYOXTJX-OLZOCXBDSA-N
MW375.42 g/mol
LogP3.09
Rot. Bonds4

About (3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide

(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide (PubChem CID 165078607) has the molecular formula C19H23F2N5O and a molecular weight of 375.42 g/mol. Its IUPAC name is (3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide
PubChem CID165078607
Molecular FormulaC19H23F2N5O
Molecular Weight375.42 g/mol
Exact Mass375.19
IUPAC Name(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide
SMILESCC[C@@H]1CN(C(=O)NCC(C)(F)F)C[C@@H]1c1cnc2cnc3c(n12)C=CC3
InChIInChI=1S/C19H23F2N5O/c1-3-12-9-25(18(27)24-11-19(2,20)21)10-13(12)16-7-23-17-8-22-14-5-4-6-15(14)26(16)17/h4,6-8,12-13H,3,5,9-11H2,1-2H3,(H,24,27)/t12-,13+/m1/s1
InChIKeyUSXMJMXEYOXTJX-OLZOCXBDSA-N
XLogP3.09
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide (CID 165078607) is (3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide is CC[C@@H]1CN(C(=O)NCC(C)(F)F)C[C@@H]1c1cnc2cnc3c(n12)C=CC3.
What is the InChIKey of (3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide?
The InChIKey is USXMJMXEYOXTJX-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H23F2N5O/c1-3-12-9-25(18(27)24-11-19(2,20)21)10-13(12)16-7-23-17-8-22-14-5-4-6-15(14)26(16)17/h4,6-8,12-13H,3,5,9-11H2,1-2H3,(H,24,27)/t12-,13+/m1/s1.
What are the key properties of (3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide?
(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide has a molecular weight of 375.42 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 165078607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).