(3aS,6aR)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;3-(diaminomethylidene)-1,1-dimethylguanidine

C22H39FN10O2 — CID 71714556

IUPAC(3aS,6aR)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;3-(diaminomethylidene)-1,1-dimethylguanidine
SMILESCN(C)C(=O)N1C[C@@H]2CC(C)(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)C[C@@H]2C1.[H]/N=C(/N=C(N)N)N(C)C
InChIInChI=1S/C18H28FN5O2.C4H11N5/c1-18(21-8-16(25)24-11-14(19)4-15(24)7-20)5-12-9-23(10-13(12)6-18)17(26)22(2)3;1-9(2)4(7)8-3(5)6/h12-15,21H,4-6,8-11H2,1-3H3;1-2H3,(H5,5,6,7,8)/t12-,13+,14-,15-,18?;/m0./s1
InChIKeyMWFAXYYKHHEVJU-OFQXCICXSA-N
MW494.62 g/mol
LogP-0.42
Rot. Bonds3

About (3aS,6aR)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;3-(diaminomethylidene)-1,1-dimethylguanidine

(3aS,6aR)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;3-(diaminomethylidene)-1,1-dimethylguanidine (PubChem CID 71714556) has the molecular formula C22H39FN10O2 and a molecular weight of 494.62 g/mol. Its IUPAC name is (3aS,6aR)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;3-(diaminomethylidene)-1,1-dimethylguanidine.

Molecular Properties

Compound Name(3aS,6aR)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;3-(diaminomethylidene)-1,1-dimethylguanidine
PubChem CID71714556
Molecular FormulaC22H39FN10O2
Molecular Weight494.62 g/mol
Exact Mass494.32
IUPAC Name(3aS,6aR)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;3-(diaminomethylidene)-1,1-dimethylguanidine
SMILESCN(C)C(=O)N1C[C@@H]2CC(C)(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)C[C@@H]2C1.[H]/N=C(/N=C(N)N)N(C)C
InChIInChI=1S/C18H28FN5O2.C4H11N5/c1-18(21-8-16(25)24-11-14(19)4-15(24)7-20)5-12-9-23(10-13(12)6-18)17(26)22(2)3;1-9(2)4(7)8-3(5)6/h12-15,21H,4-6,8-11H2,1-3H3;1-2H3,(H5,5,6,7,8)/t12-,13+,14-,15-,18?;/m0./s1
InChIKeyMWFAXYYKHHEVJU-OFQXCICXSA-N
XLogP-0.42
TPSA171.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;3-(diaminomethylidene)-1,1-dimethylguanidine?
The IUPAC name of (3aS,6aR)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;3-(diaminomethylidene)-1,1-dimethylguanidine (CID 71714556) is (3aS,6aR)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;3-(diaminomethylidene)-1,1-dimethylguanidine.
What is the SMILES notation for (3aS,6aR)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;3-(diaminomethylidene)-1,1-dimethylguanidine?
The canonical SMILES for (3aS,6aR)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;3-(diaminomethylidene)-1,1-dimethylguanidine is CN(C)C(=O)N1C[C@@H]2CC(C)(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)C[C@@H]2C1.[H]/N=C(/N=C(N)N)N(C)C.
What is the InChIKey of (3aS,6aR)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;3-(diaminomethylidene)-1,1-dimethylguanidine?
The InChIKey is MWFAXYYKHHEVJU-OFQXCICXSA-N. The full InChI is InChI=1S/C18H28FN5O2.C4H11N5/c1-18(21-8-16(25)24-11-14(19)4-15(24)7-20)5-12-9-23(10-13(12)6-18)17(26)22(2)3;1-9(2)4(7)8-3(5)6/h12-15,21H,4-6,8-11H2,1-3H3;1-2H3,(H5,5,6,7,8)/t12-,13+,14-,15-,18?;/m0./s1.
What are the key properties of (3aS,6aR)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;3-(diaminomethylidene)-1,1-dimethylguanidine?
(3aS,6aR)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;3-(diaminomethylidene)-1,1-dimethylguanidine has a molecular weight of 494.62 g/mol, XLogP of -0.42, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide;3-(diaminomethylidene)-1,1-dimethylguanidine is sourced from PubChem (CID 71714556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).