(2S,4R)-N-cycloheptyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide

C21H29FN6O2 — CID 26279290

IUPAC(2S,4R)-N-cycloheptyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NC2CCCCCC2)c(F)c1
InChIInChI=1S/C21H29FN6O2/c1-30-18-9-8-15(19(22)11-18)12-27-13-17(28-14-23-25-26-28)10-20(27)21(29)24-16-6-4-2-3-5-7-16/h8-9,11,14,16-17,20H,2-7,10,12-13H2,1H3,(H,24,29)/t17-,20+/m1/s1
InChIKeyAJZIMLRBQPZJAD-XLIONFOSSA-N
MW416.50 g/mol
LogP2.48
Rot. Bonds6

About (2S,4R)-N-cycloheptyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide

(2S,4R)-N-cycloheptyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (PubChem CID 26279290) has the molecular formula C21H29FN6O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is (2S,4R)-N-cycloheptyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-cycloheptyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
PubChem CID26279290
Molecular FormulaC21H29FN6O2
Molecular Weight416.50 g/mol
Exact Mass416.23
IUPAC Name(2S,4R)-N-cycloheptyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NC2CCCCCC2)c(F)c1
InChIInChI=1S/C21H29FN6O2/c1-30-18-9-8-15(19(22)11-18)12-27-13-17(28-14-23-25-26-28)10-20(27)21(29)24-16-6-4-2-3-5-7-16/h8-9,11,14,16-17,20H,2-7,10,12-13H2,1H3,(H,24,29)/t17-,20+/m1/s1
InChIKeyAJZIMLRBQPZJAD-XLIONFOSSA-N
XLogP2.48
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-cycloheptyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-cycloheptyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (CID 26279290) is (2S,4R)-N-cycloheptyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-cycloheptyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-cycloheptyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is COc1ccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NC2CCCCCC2)c(F)c1.
What is the InChIKey of (2S,4R)-N-cycloheptyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is AJZIMLRBQPZJAD-XLIONFOSSA-N. The full InChI is InChI=1S/C21H29FN6O2/c1-30-18-9-8-15(19(22)11-18)12-27-13-17(28-14-23-25-26-28)10-20(27)21(29)24-16-6-4-2-3-5-7-16/h8-9,11,14,16-17,20H,2-7,10,12-13H2,1H3,(H,24,29)/t17-,20+/m1/s1.
What are the key properties of (2S,4R)-N-cycloheptyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
(2S,4R)-N-cycloheptyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-cycloheptyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 26279290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).